ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate

C29H34ClN3O5 — CID 69420993

IUPACethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(-c3ccco3)c(Cl)c2)nc1N(C(=O)C1CCC(C)CC1)C1CCOCC1
InChIInChI=1S/C29H34ClN3O5/c1-3-37-29(35)24-18-32(22-10-11-23(25(30)17-22)26-5-4-14-38-26)31-27(24)33(21-12-15-36-16-13-21)28(34)20-8-6-19(2)7-9-20/h4-5,10-11,14,17-21H,3,6-9,12-13,15-16H2,1-2H3
InChIKeyHAIYPUOSQDRDQE-UHFFFAOYSA-N
MW540.06 g/mol
LogP6.30
Rot. Bonds7

About ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate

ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate (PubChem CID 69420993) has the molecular formula C29H34ClN3O5 and a molecular weight of 540.06 g/mol. Its IUPAC name is ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate
PubChem CID69420993
Molecular FormulaC29H34ClN3O5
Molecular Weight540.06 g/mol
Exact Mass539.22
IUPAC Nameethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(-c3ccco3)c(Cl)c2)nc1N(C(=O)C1CCC(C)CC1)C1CCOCC1
InChIInChI=1S/C29H34ClN3O5/c1-3-37-29(35)24-18-32(22-10-11-23(25(30)17-22)26-5-4-14-38-26)31-27(24)33(21-12-15-36-16-13-21)28(34)20-8-6-19(2)7-9-20/h4-5,10-11,14,17-21H,3,6-9,12-13,15-16H2,1-2H3
InChIKeyHAIYPUOSQDRDQE-UHFFFAOYSA-N
XLogP6.30
TPSA86.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.06
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate with MolForge

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Related Compounds

1-[3-chloro-4-(5-methoxy-3-pyridinyl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylic acid
CID 69401073
ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-[4-(3-methyl-1H-indol-2-yl)phenyl]pyrazole-4-carboxylate
CID 69397449
ethyl 3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)pyrazole-4-carboxylate
CID 69399686
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 5-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate
CID 58924568
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 69365267
ethyl 1-(4-ethenylphenyl)-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]pyrazole-4-carboxylate
CID 69363944
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(3,4,5-trifluorophenyl)pyrazole-4-carboxylate
CID 69364067
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(2-phenylprop-1-enyl)phenyl]pyrazole-4-carboxylate
CID 69363419
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-(4-quinolin-3-ylphenyl)pyrazole-4-carboxylate
CID 71198712
ethyl 3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1-[4-(7-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]pyrazole-4-carboxylate
CID 71198581

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate (CID 69420993) is ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ccc(-c3ccco3)c(Cl)c2)nc1N(C(=O)C1CCC(C)CC1)C1CCOCC1.
What is the InChIKey of ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate?
The InChIKey is HAIYPUOSQDRDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5/c1-3-37-29(35)24-18-32(22-10-11-23(25(30)17-22)26-5-4-14-38-26)31-27(24)33(21-12-15-36-16-13-21)28(34)20-8-6-19(2)7-9-20/h4-5,10-11,14,17-21H,3,6-9,12-13,15-16H2,1-2H3.
What are the key properties of ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate?
ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate has a molecular weight of 540.06 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-chloro-4-(furan-2-yl)phenyl]-3-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]pyrazole-4-carboxylate is sourced from PubChem (CID 69420993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).