3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide

C32H34BrN5O3 — CID 166352377

IUPAC3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
SMILESCc1c(NC(=O)c2cccc(NC(=O)NCC3(c4cccc(Br)c4)CCCCC3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H34BrN5O3/c1-22-28(30(40)38(37(22)2)27-15-5-3-6-16-27)36-29(39)23-11-9-14-26(19-23)35-31(41)34-21-32(17-7-4-8-18-32)24-12-10-13-25(33)20-24/h3,5-6,9-16,19-20H,4,7-8,17-18,21H2,1-2H3,(H,36,39)(H2,34,35,41)
InChIKeyKAYDEXNFSILADQ-UHFFFAOYSA-N
MW616.56 g/mol
LogP6.52
Rot. Bonds7

About 3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide

3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide (PubChem CID 166352377) has the molecular formula C32H34BrN5O3 and a molecular weight of 616.56 g/mol. Its IUPAC name is 3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
PubChem CID166352377
Molecular FormulaC32H34BrN5O3
Molecular Weight616.56 g/mol
Exact Mass615.18
IUPAC Name3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
SMILESCc1c(NC(=O)c2cccc(NC(=O)NCC3(c4cccc(Br)c4)CCCCC3)c2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C32H34BrN5O3/c1-22-28(30(40)38(37(22)2)27-15-5-3-6-16-27)36-29(39)23-11-9-14-26(19-23)35-31(41)34-21-32(17-7-4-8-18-32)24-12-10-13-25(33)20-24/h3,5-6,9-16,19-20H,4,7-8,17-18,21H2,1-2H3,(H,36,39)(H2,34,35,41)
InChIKeyKAYDEXNFSILADQ-UHFFFAOYSA-N
XLogP6.52
TPSA97.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The IUPAC name of 3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide (CID 166352377) is 3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide is Cc1c(NC(=O)c2cccc(NC(=O)NCC3(c4cccc(Br)c4)CCCCC3)c2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The InChIKey is KAYDEXNFSILADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34BrN5O3/c1-22-28(30(40)38(37(22)2)27-15-5-3-6-16-27)36-29(39)23-11-9-14-26(19-23)35-31(41)34-21-32(17-7-4-8-18-32)24-12-10-13-25(33)20-24/h3,5-6,9-16,19-20H,4,7-8,17-18,21H2,1-2H3,(H,36,39)(H2,34,35,41).
What are the key properties of 3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide has a molecular weight of 616.56 g/mol, XLogP of 6.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-bromophenyl)cyclohexyl]methylcarbamoylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide is sourced from PubChem (CID 166352377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).