tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate

C24H31ClN4O4 — CID 135384617

IUPACtert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccn(C(=O)N2CCC(Oc3cccc(Cl)c3N3CCCC3)CC2)n1
InChIInChI=1S/C24H31ClN4O4/c1-24(2,3)33-22(30)19-11-16-29(26-19)23(31)28-14-9-17(10-15-28)32-20-8-6-7-18(25)21(20)27-12-4-5-13-27/h6-8,11,16-17H,4-5,9-10,12-15H2,1-3H3
InChIKeyJHGWFUHQFPRMTH-UHFFFAOYSA-N
MW474.99 g/mol
LogP4.60
Rot. Bonds4

About tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate

tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate (PubChem CID 135384617) has the molecular formula C24H31ClN4O4 and a molecular weight of 474.99 g/mol. Its IUPAC name is tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate
PubChem CID135384617
Molecular FormulaC24H31ClN4O4
Molecular Weight474.99 g/mol
Exact Mass474.20
IUPAC Nametert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ccn(C(=O)N2CCC(Oc3cccc(Cl)c3N3CCCC3)CC2)n1
InChIInChI=1S/C24H31ClN4O4/c1-24(2,3)33-22(30)19-11-16-29(26-19)23(31)28-14-9-17(10-15-28)32-20-8-6-7-18(25)21(20)27-12-4-5-13-27/h6-8,11,16-17H,4-5,9-10,12-15H2,1-3H3
InChIKeyJHGWFUHQFPRMTH-UHFFFAOYSA-N
XLogP4.60
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 1-[5-(2-pyrazol-1-ylphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
CID 142482773
tert-butyl 1-[5-[[3-chloro-2-(trifluoromethyl)phenyl]methoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate;ethane
CID 142482845
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
1-[(3aS,6aR)-5-(2-chloro-3-methoxyphenoxy)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylic acid
CID 138563121
tert-butyl 1-[4-[[3-chloro-5-(4-chlorophenoxy)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylate
CID 135384552
tert-butyl 4-(2-carbamoyl-6-chlorophenoxy)piperidine-1-carboxylate
CID 141039770
tert-butyl 6-chloro-5-(pyrrolidine-1-carbonyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
CID 22912835
tert-butyl 1-[5-[3-[(1Z)-1-(methylideneamino)buta-1,3-dienyl]phenoxy]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]pyrazole-3-carboxylate
CID 142482762
tert-butyl 4-quinolin-5-yloxypiperidine-1-carboxylate
CID 170614892
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
[4-(2-chlorophenoxy)piperidin-1-yl]-(1,2-oxazol-3-yl)methanone
CID 75388459
tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 178112450

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate?
The IUPAC name of tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate (CID 135384617) is tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate is CC(C)(C)OC(=O)c1ccn(C(=O)N2CCC(Oc3cccc(Cl)c3N3CCCC3)CC2)n1.
What is the InChIKey of tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate?
The InChIKey is JHGWFUHQFPRMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4/c1-24(2,3)33-22(30)19-11-16-29(26-19)23(31)28-14-9-17(10-15-28)32-20-8-6-7-18(25)21(20)27-12-4-5-13-27/h6-8,11,16-17H,4-5,9-10,12-15H2,1-3H3.
What are the key properties of tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate?
tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate has a molecular weight of 474.99 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[4-(3-chloro-2-pyrrolidin-1-ylphenoxy)piperidine-1-carbonyl]pyrazole-3-carboxylate is sourced from PubChem (CID 135384617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).