N-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide

C26H29FN4O5 — CID 118568856

IUPACN-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)NO)C2CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C26H29FN4O5/c1-35-21-9-6-10-22(36-2)23(21)20-15-19(29-31(20)18-13-11-17(27)12-14-18)25(32)28-24(26(33)30-34)16-7-4-3-5-8-16/h6,9-16,24,34H,3-5,7-8H2,1-2H3,(H,28,32)(H,30,33)/t24-/m0/s1
InChIKeyQVUWZMDUWOICQH-DEOSSOPVSA-N
MW496.54 g/mol
LogP3.88
Rot. Bonds8

About N-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide

N-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 118568856) has the molecular formula C26H29FN4O5 and a molecular weight of 496.54 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
PubChem CID118568856
Molecular FormulaC26H29FN4O5
Molecular Weight496.54 g/mol
Exact Mass496.21
IUPAC NameN-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)NO)C2CCCCC2)nn1-c1ccc(F)cc1
InChIInChI=1S/C26H29FN4O5/c1-35-21-9-6-10-22(36-2)23(21)20-15-19(29-31(20)18-13-11-17(27)12-14-18)25(32)28-24(26(33)30-34)16-7-4-3-5-8-16/h6,9-16,24,34H,3-5,7-8H2,1-2H3,(H,28,32)(H,30,33)/t24-/m0/s1
InChIKeyQVUWZMDUWOICQH-DEOSSOPVSA-N
XLogP3.88
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.54
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide (CID 118568856) is N-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide is COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)NO)C2CCCCC2)nn1-c1ccc(F)cc1.
What is the InChIKey of N-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is QVUWZMDUWOICQH-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29FN4O5/c1-35-21-9-6-10-22(36-2)23(21)20-15-19(29-31(20)18-13-11-17(27)12-14-18)25(32)28-24(26(33)30-34)16-7-4-3-5-8-16/h6,9-16,24,34H,3-5,7-8H2,1-2H3,(H,28,32)(H,30,33)/t24-/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide?
N-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 496.54 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexyl-2-(hydroxyamino)-2-oxoethyl]-5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118568856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).