N-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide

C21H24ClFN4O2 — CID 171540121

IUPACN-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide
SMILESCNC(O)C[C@H](NC(=O)c1cn[nH]c1C1=C(F)C=CC(C)C1)c1cccc(Cl)c1
InChIInChI=1S/C21H24ClFN4O2/c1-12-6-7-17(23)15(8-12)20-16(11-25-27-20)21(29)26-18(10-19(28)24-2)13-4-3-5-14(22)9-13/h3-7,9,11-12,18-19,24,28H,8,10H2,1-2H3,(H,25,27)(H,26,29)/t12?,18-,19?/m0/s1
InChIKeyAOVWTERSDVOCFW-BALUQIDSSA-N
MW418.90 g/mol
LogP3.74
Rot. Bonds7

About N-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide

N-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide (PubChem CID 171540121) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide
PubChem CID171540121
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC NameN-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide
SMILESCNC(O)C[C@H](NC(=O)c1cn[nH]c1C1=C(F)C=CC(C)C1)c1cccc(Cl)c1
InChIInChI=1S/C21H24ClFN4O2/c1-12-6-7-17(23)15(8-12)20-16(11-25-27-20)21(29)26-18(10-19(28)24-2)13-4-3-5-14(22)9-13/h3-7,9,11-12,18-19,24,28H,8,10H2,1-2H3,(H,25,27)(H,26,29)/t12?,18-,19?/m0/s1
InChIKeyAOVWTERSDVOCFW-BALUQIDSSA-N
XLogP3.74
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2,4-difluorophenyl)-1H-pyrazole-4-carboxamide
CID 171540184
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 171539466
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(3-propan-2-ylphenyl)-1H-pyrazole-4-carboxamide
CID 171539571
methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate
CID 171539513
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide
CID 171539830
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-cyclohexyl-1H-pyrazole-4-carboxamide
CID 171539997
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide
CID 171539384
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide
CID 171540084
N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide
CID 176995984
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-5-pyridin-3-yl-1H-pyrazole-4-carboxamide
CID 155944607
5-(3-chlorophenyl)-N-[2-(4-fluorophenyl)-2-hydroxyethyl]-1H-pyrazole-4-carboxamide
CID 155949629
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide
CID 171539850

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide (CID 171540121) is N-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide is CNC(O)C[C@H](NC(=O)c1cn[nH]c1C1=C(F)C=CC(C)C1)c1cccc(Cl)c1.
What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is AOVWTERSDVOCFW-BALUQIDSSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c1-12-6-7-17(23)15(8-12)20-16(11-25-27-20)21(29)26-18(10-19(28)24-2)13-4-3-5-14(22)9-13/h3-7,9,11-12,18-19,24,28H,8,10H2,1-2H3,(H,25,27)(H,26,29)/t12?,18-,19?/m0/s1.
What are the key properties of N-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide?
N-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 418.90 g/mol, XLogP of 3.74, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-chlorophenyl)-3-hydroxy-3-(methylamino)propyl]-5-(2-fluoro-5-methylcyclohexa-1,3-dien-1-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 171540121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).