(3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide

C22H24BrN3O2 — CID 41165242

IUPAC(3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(NC1CCCCC1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1O
InChIInChI=1S/C22H24BrN3O2/c23-16-12-10-15(11-13-16)19-14-20(18-8-4-5-9-21(18)27)26(25-19)22(28)24-17-6-2-1-3-7-17/h4-5,8-13,17,20,27H,1-3,6-7,14H2,(H,24,28)/t20-/m0/s1
InChIKeyICQICKUAMZBPHQ-FQEVSTJZSA-N
MW442.36 g/mol
LogP5.35
Rot. Bonds3

About (3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide

(3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide (PubChem CID 41165242) has the molecular formula C22H24BrN3O2 and a molecular weight of 442.36 g/mol. Its IUPAC name is (3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name(3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide
PubChem CID41165242
Molecular FormulaC22H24BrN3O2
Molecular Weight442.36 g/mol
Exact Mass441.11
IUPAC Name(3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide
SMILESO=C(NC1CCCCC1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1O
InChIInChI=1S/C22H24BrN3O2/c23-16-12-10-15(11-13-16)19-14-20(18-8-4-5-9-21(18)27)26(25-19)22(28)24-17-6-2-1-3-7-17/h4-5,8-13,17,20,27H,1-3,6-7,14H2,(H,24,28)/t20-/m0/s1
InChIKeyICQICKUAMZBPHQ-FQEVSTJZSA-N
XLogP5.35
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze (3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide with MolForge

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Related Compounds

2-bromo-1-[5-(4-fluorophenyl)-3-(2-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 118726138
1-[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7172762
2,2,2-trifluoro-1-[(3S)-3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 8007184
1-[(3S)-3-(2-hydroxyphenyl)-5-pyridin-4-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 7220051
N-cycloheptyl-3-[4-[2-(cycloheptylcarbamothioyl)-5-phenyl-3,4-dihydropyrazol-3-yl]phenyl]-5-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 25197547
(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-N-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 41299694
5-(4-bromophenyl)-3-naphthalen-1-yl-3,4-dihydropyrazole-2-carbothioamide
CID 71524870
1-[5-(4-bromophenyl)-3-(1-methylindol-3-yl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3649891
3-(2-hydroxyphenyl)-N-(1-phenylcyclohexyl)-5-pyridin-3-yl-3,4-dihydropyrazole-2-carboxamide
CID 59463175
2-[cyclohexyl(methyl)amino]-1-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 42845206
[(3R)-3-(2-hydroxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 7172770
1-[(3R)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
CID 41070766

Frequently Asked Questions

What is the IUPAC name of (3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of (3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide (CID 41165242) is (3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for (3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for (3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide is O=C(NC1CCCCC1)N1N=C(c2ccc(Br)cc2)C[C@H]1c1ccccc1O.
What is the InChIKey of (3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is ICQICKUAMZBPHQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24BrN3O2/c23-16-12-10-15(11-13-16)19-14-20(18-8-4-5-9-21(18)27)26(25-19)22(28)24-17-6-2-1-3-7-17/h4-5,8-13,17,20,27H,1-3,6-7,14H2,(H,24,28)/t20-/m0/s1.
What are the key properties of (3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide?
(3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 442.36 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(4-bromophenyl)-N-cyclohexyl-3-(2-hydroxyphenyl)-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 41165242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).