ethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate

C22H21ClFN7O2 — CID 137305584

IUPACethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C)nn1-c1cc(N)[nH]c2nn(C)c(-c3ccc(F)cc3)c2ccn1
InChIInChI=1S/C22H21ClFN7O2/c1-4-33-22(32)20-18(23)12(2)28-31(20)17-11-16(25)27-21-15(9-10-26-17)19(30(3)29-21)13-5-7-14(24)8-6-13/h5-11H,4,25H2,1-3H3,(H,27,29)/b10-9-,16-11-,26-17+
InChIKeyJTLSENPIEGTQFN-LEYNJGETSA-N
MW469.91 g/mol
LogP4.13
Rot. Bonds4

About ethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate

ethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate (PubChem CID 137305584) has the molecular formula C22H21ClFN7O2 and a molecular weight of 469.91 g/mol. Its IUPAC name is ethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate
PubChem CID137305584
Molecular FormulaC22H21ClFN7O2
Molecular Weight469.91 g/mol
Exact Mass469.14
IUPAC Nameethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Cl)c(C)nn1-c1cc(N)[nH]c2nn(C)c(-c3ccc(F)cc3)c2ccn1
InChIInChI=1S/C22H21ClFN7O2/c1-4-33-22(32)20-18(23)12(2)28-31(20)17-11-16(25)27-21-15(9-10-26-17)19(30(3)29-21)13-5-7-14(24)8-6-13/h5-11H,4,25H2,1-3H3,(H,27,29)/b10-9-,16-11-,26-17+
InChIKeyJTLSENPIEGTQFN-LEYNJGETSA-N
XLogP4.13
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[1-ethyl-3-[3-(phenylcarbamoylamino)phenyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 57394913
3-Ethoxycarbonyl-1-(2-fluorbenzyl)-1H-pyrazolo-(3,4,5)-pyridin
CID 11162345
Ethyl 6-amino-2-(2-phenylethyl)pyrazolo[3,4-d]pyrimidine-4-carboxylate
CID 118732285
Ethyl 4-chloro-1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
CID 134440056
Ethyl 4-chloro-1-[6-[[4-chloro-3-(4-fluorophenyl)-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
CID 134440426
Ethyl 2-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate
CID 134440778
Ethyl 4-chloro-1-[6-[[5-(4-fluorophenyl)-1,4-dimethylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
CID 134440818
Ethyl 4-chloro-1-[6-[[4-chloro-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-3-methylpyrazole-5-carboxylate
CID 142322173
Ethyl 1-[6-[[4-ethyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]amino]pyrimidin-4-yl]-5-methylpyrazole-3-carboxylate
CID 134440649
ethyl 4-[3-(3-aminophenyl)-1-ethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 57548008
Ethyl 5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 20729814
Methyl 5-ethyl-2-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]pyrimidine-4-carboxylate
CID 20729817

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate (CID 137305584) is ethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate is CCOC(=O)c1c(Cl)c(C)nn1-c1cc(N)[nH]c2nn(C)c(-c3ccc(F)cc3)c2ccn1.
What is the InChIKey of ethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate?
The InChIKey is JTLSENPIEGTQFN-LEYNJGETSA-N. The full InChI is InChI=1S/C22H21ClFN7O2/c1-4-33-22(32)20-18(23)12(2)28-31(20)17-11-16(25)27-21-15(9-10-26-17)19(30(3)29-21)13-5-7-14(24)8-6-13/h5-11H,4,25H2,1-3H3,(H,27,29)/b10-9-,16-11-,26-17+.
What are the key properties of ethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate?
ethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate has a molecular weight of 469.91 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[9-amino-3-(4-fluorophenyl)-2-methyl-10H-pyrazolo[3,4-f][1,5]diazonin-7-yl]-4-chloro-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 137305584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).