ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate

C31H36N6O4 — CID 69399686

IUPACethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(-c3cc4ncccn4n3)cc2)nc1N(C(=O)C1CCC(C)CC1)C1CCOCC1
InChIInChI=1S/C31H36N6O4/c1-3-41-31(39)26-20-36(24-11-9-22(10-12-24)27-19-28-32-15-4-16-35(28)33-27)34-29(26)37(25-13-17-40-18-14-25)30(38)23-7-5-21(2)6-8-23/h4,9-12,15-16,19-21,23,25H,3,5-8,13-14,17-18H2,1-2H3
InChIKeyCHJNJUKFJCMXAI-UHFFFAOYSA-N
MW556.67 g/mol
LogP5.10
Rot. Bonds7

About ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate

ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate (PubChem CID 69399686) has the molecular formula C31H36N6O4 and a molecular weight of 556.67 g/mol. Its IUPAC name is ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate
PubChem CID69399686
Molecular FormulaC31H36N6O4
Molecular Weight556.67 g/mol
Exact Mass556.28
IUPAC Nameethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(-c3cc4ncccn4n3)cc2)nc1N(C(=O)C1CCC(C)CC1)C1CCOCC1
InChIInChI=1S/C31H36N6O4/c1-3-41-31(39)26-20-36(24-11-9-22(10-12-24)27-19-28-32-15-4-16-35(28)33-27)34-29(26)37(25-13-17-40-18-14-25)30(38)23-7-5-21(2)6-8-23/h4,9-12,15-16,19-21,23,25H,3,5-8,13-14,17-18H2,1-2H3
InChIKeyCHJNJUKFJCMXAI-UHFFFAOYSA-N
XLogP5.10
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
CID 69435881
ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate
CID 69397449
ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate
CID 69420993
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(7-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylate
CID 71198581
3-[(4-methylcyclohexanecarbonyl)-[(1-methylimidazol-2-yl)methyl]amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylic acid
CID 69434514
1-[4-(1-benzofuran-6-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid
CID 69429980
ethyl 1-benzyl-3-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]pyrazole-4-carboxylate
CID 71198459
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate
CID 71198712
3-[(4-methylcyclohexanecarbonyl)-(oxan-4-ylmethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophene-2-carboxylic acid
CID 24945104
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 69365267
1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid
CID 69401073
4-[4-ethoxycarbonyl-5-[(4-methylcyclohexanecarbonyl)-(oxolan-3-yl)amino]furan-2-yl]benzoic acid
CID 71154193

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate (CID 69399686) is ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(-c3cc4ncccn4n3)cc2)nc1N(C(=O)C1CCC(C)CC1)C1CCOCC1.
What is the InChIKey of ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate?
The InChIKey is CHJNJUKFJCMXAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O4/c1-3-41-31(39)26-20-36(24-11-9-22(10-12-24)27-19-28-32-15-4-16-35(28)33-27)34-29(26)37(25-13-17-40-18-14-25)30(38)23-7-5-21(2)6-8-23/h4,9-12,15-16,19-21,23,25H,3,5-8,13-14,17-18H2,1-2H3.
What are the key properties of ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate?
ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate has a molecular weight of 556.67 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate is sourced from PubChem (CID 69399686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).