tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

C58H64Cl2N12O7 — CID 159704901

IUPACtert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2CN)CC1.CC(C)(C)OC(=O)N1CCN(c2ccccc2CNC(=O)c2cnc3c(-c4cccc(Cl)c4)cnn3c2)CC1.O=C(O)c1cnc2c(-c3cccc(Cl)c3)cnn2c1
InChIInChI=1S/C29H31ClN6O3.C16H25N3O2.C13H8ClN3O2/c1-29(2,3)39-28(38)35-13-11-34(12-14-35)25-10-5-4-7-21(25)16-32-27(37)22-17-31-26-24(18-33-36(26)19-22)20-8-6-9-23(30)15-20;1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-7-5-4-6-13(14)12-17;14-10-3-1-2-8(4-10)11-6-16-17-7-9(13(18)19)5-15-12(11)17/h4-10,15,17-19H,11-14,16H2,1-3H3,(H,32,37);4-7H,8-12,17H2,1-3H3;1-7H,(H,18,19)
InChIKeyMYBXACNCDLVZFB-UHFFFAOYSA-N
MW1112.13 g/mol
LogP9.99
Rot. Bonds9

About tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid

tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (PubChem CID 159704901) has the molecular formula C58H64Cl2N12O7 and a molecular weight of 1112.13 g/mol. Its IUPAC name is tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
PubChem CID159704901
Molecular FormulaC58H64Cl2N12O7
Molecular Weight1112.13 g/mol
Exact Mass1110.44
IUPAC Nametert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2CN)CC1.CC(C)(C)OC(=O)N1CCN(c2ccccc2CNC(=O)c2cnc3c(-c4cccc(Cl)c4)cnn3c2)CC1.O=C(O)c1cnc2c(-c3cccc(Cl)c3)cnn2c1
InChIInChI=1S/C29H31ClN6O3.C16H25N3O2.C13H8ClN3O2/c1-29(2,3)39-28(38)35-13-11-34(12-14-35)25-10-5-4-7-21(25)16-32-27(37)22-17-31-26-24(18-33-36(26)19-22)20-8-6-9-23(30)15-20;1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-7-5-4-6-13(14)12-17;14-10-3-1-2-8(4-10)11-6-16-17-7-9(13(18)19)5-15-12(11)17/h4-10,15,17-19H,11-14,16H2,1-3H3,(H,32,37);4-7H,8-12,17H2,1-3H3;1-7H,(H,18,19)
InChIKeyMYBXACNCDLVZFB-UHFFFAOYSA-N
XLogP9.99
TPSA218.36 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001112.13
LogP ≤ 59.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Analyze tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-chloro-6-(2-chlorophenyl)-7-(3-methylbutan-2-ylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2,2,2-trifluoroethanone;5-chloro-6-(2-chlorophenyl)-N-(3-methylbutan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine;1-[4-(dimethylamino)pyridin-1-ium-1-yl]-2,2,2-trifluoroethanone;trichloroalumane;acetate
CID 158173510
5-(5-fluoro-3-pyridinyl)-7-[2-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1H-indol-3-yl]ethylamino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 169597747
N-{2-(4-t-butoxycarbonyl piperazino)phenyl}methyl 3-(3-chlorophenyl)-pyrazolo-[1,5-a]-pyrimidine-6-amide
CID 58628271
N-(2-piperazinophenyl)methyl 3-(3-chlorophenyl)-pyrazolo-[1,5-a]-pyrimidine-6-amide
CID 58628306
7-Benzylamino-6-(1-(tert-butoxycarbonyl)spiro[indoline-3,4'-piperidine]-1'-ylcarbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67539806
7-Benzylamino-6-[4-(2-chlorophenyl)piperazine-1-carbonyl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540610
7-(2-Chlorophenylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540628
6-[4-(2-Chlorophenyl)piperazine-1-carbonyl]-7-(2-methylphenylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540834
7-(3-Chloro-2-methylphenylamino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 67540873
3-(3-chlorophenyl)-N-[(2-piperazin-1-ylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide;ethane
CID 142822727
sodium;4-amino-6-[[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]amino]pyrimidine-5-carboxylic acid;4-N-[(1S)-1-(3-chloro-6-phenylimidazo[1,2-b]pyridazin-7-yl)ethyl]-5-isocyanopyrimidine-4,6-diamine;methane;sulfane;hydroxide
CID 157096380
N-[2-[4-(aminomethyl)piperidin-1-yl]-5-chlorophenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 157354011

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The IUPAC name of tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid (CID 159704901) is tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccccc2CN)CC1.CC(C)(C)OC(=O)N1CCN(c2ccccc2CNC(=O)c2cnc3c(-c4cccc(Cl)c4)cnn3c2)CC1.O=C(O)c1cnc2c(-c3cccc(Cl)c3)cnn2c1.
What is the InChIKey of tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
The InChIKey is MYBXACNCDLVZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN6O3.C16H25N3O2.C13H8ClN3O2/c1-29(2,3)39-28(38)35-13-11-34(12-14-35)25-10-5-4-7-21(25)16-32-27(37)22-17-31-26-24(18-33-36(26)19-22)20-8-6-9-23(30)15-20;1-16(2,3)21-15(20)19-10-8-18(9-11-19)14-7-5-4-6-13(14)12-17;14-10-3-1-2-8(4-10)11-6-16-17-7-9(13(18)19)5-15-12(11)17/h4-10,15,17-19H,11-14,16H2,1-3H3,(H,32,37);4-7H,8-12,17H2,1-3H3;1-7H,(H,18,19).
What are the key properties of tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid?
tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid has a molecular weight of 1112.13 g/mol, XLogP of 9.99, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(aminomethyl)phenyl]piperazine-1-carboxylate;tert-butyl 4-[2-[[[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carbonyl]amino]methyl]phenyl]piperazine-1-carboxylate;3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 159704901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).