4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one

C34H39N3O3 — CID 127025213

IUPAC4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one
SMILESO=c1cc(-c2ccccc2OCc2ccc(-c3cnn(CC4CCCCC4)c3)cc2)ccn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C34H39N3O3/c38-32-12-6-5-11-31(32)37-19-18-28(20-34(37)39)30-10-4-7-13-33(30)40-24-26-14-16-27(17-15-26)29-21-35-36(23-29)22-25-8-2-1-3-9-25/h4,7,10,13-21,23,25,31-32,38H,1-3,5-6,8-9,11-12,22,24H2/t31-,32-/m0/s1
InChIKeyLVXZPLQTXYLZOS-ACHIHNKUSA-N
MW537.70 g/mol
LogP7.01
Rot. Bonds8

About 4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one

4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one (PubChem CID 127025213) has the molecular formula C34H39N3O3 and a molecular weight of 537.70 g/mol. Its IUPAC name is 4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one.

Molecular Properties

Compound Name4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one
PubChem CID127025213
Molecular FormulaC34H39N3O3
Molecular Weight537.70 g/mol
Exact Mass537.30
IUPAC Name4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one
SMILESO=c1cc(-c2ccccc2OCc2ccc(-c3cnn(CC4CCCCC4)c3)cc2)ccn1[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C34H39N3O3/c38-32-12-6-5-11-31(32)37-19-18-28(20-34(37)39)30-10-4-7-13-33(30)40-24-26-14-16-27(17-15-26)29-21-35-36(23-29)22-25-8-2-1-3-9-25/h4,7,10,13-21,23,25,31-32,38H,1-3,5-6,8-9,11-12,22,24H2/t31-,32-/m0/s1
InChIKeyLVXZPLQTXYLZOS-ACHIHNKUSA-N
XLogP7.01
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one?
The IUPAC name of 4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one (CID 127025213) is 4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one.
What is the SMILES notation for 4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one?
The canonical SMILES for 4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one is O=c1cc(-c2ccccc2OCc2ccc(-c3cnn(CC4CCCCC4)c3)cc2)ccn1[C@H]1CCCC[C@@H]1O.
What is the InChIKey of 4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one?
The InChIKey is LVXZPLQTXYLZOS-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H39N3O3/c38-32-12-6-5-11-31(32)37-19-18-28(20-34(37)39)30-10-4-7-13-33(30)40-24-26-14-16-27(17-15-26)29-21-35-36(23-29)22-25-8-2-1-3-9-25/h4,7,10,13-21,23,25,31-32,38H,1-3,5-6,8-9,11-12,22,24H2/t31-,32-/m0/s1.
What are the key properties of 4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one?
4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one has a molecular weight of 537.70 g/mol, XLogP of 7.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[1-(cyclohexylmethyl)pyrazol-4-yl]phenyl]methoxy]phenyl]-1-[(1S,2S)-2-hydroxycyclohexyl]pyridin-2-one is sourced from PubChem (CID 127025213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).