N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide

C22H22ClFN4O4S — CID 171539830

IUPACN-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCS(=O)(=O)CCc1ccc(F)c(-c2[nH]ncc2C(=O)N[C@H](CC(N)=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C22H22ClFN4O4S/c1-33(31,32)8-7-13-5-6-18(24)16(9-13)21-17(12-26-28-21)22(30)27-19(11-20(25)29)14-3-2-4-15(23)10-14/h2-6,9-10,12,19H,7-8,11H2,1H3,(H2,25,29)(H,26,28)(H,27,30)/t19-/m1/s1
InChIKeyCBHJVVRKXRGQLJ-LJQANCHMSA-N
MW492.96 g/mol
LogP2.80
Rot. Bonds9

About N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide

N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 171539830) has the molecular formula C22H22ClFN4O4S and a molecular weight of 492.96 g/mol. Its IUPAC name is N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide
PubChem CID171539830
Molecular FormulaC22H22ClFN4O4S
Molecular Weight492.96 g/mol
Exact Mass492.10
IUPAC NameN-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide
SMILESCS(=O)(=O)CCc1ccc(F)c(-c2[nH]ncc2C(=O)N[C@H](CC(N)=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C22H22ClFN4O4S/c1-33(31,32)8-7-13-5-6-18(24)16(9-13)21-17(12-26-28-21)22(30)27-19(11-20(25)29)14-3-2-4-15(23)10-14/h2-6,9-10,12,19H,7-8,11H2,1H3,(H2,25,29)(H,26,28)(H,27,30)/t19-/m1/s1
InChIKeyCBHJVVRKXRGQLJ-LJQANCHMSA-N
XLogP2.80
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 171539466
methyl 3-[4-[[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-4-fluorobenzoate
CID 171539513
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-(3-propan-2-ylphenyl)-1H-pyrazole-4-carboxamide
CID 171539571
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide
CID 171540084
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-cyclohexyl-1H-pyrazole-4-carboxamide
CID 171539997
3-(3-chlorophenyl)-3-formamidopropanamide;5-(2-fluorophenyl)-4-methyl-1H-pyrazole
CID 170952101
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-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(oxan-2-yl)-1H-pyrazole-4-carboxamide
CID 171539850
N-[4-[4-[[(1S)-3-amino-1-(3-cyanophenyl)-3-oxopropyl]carbamoyl]-1H-pyrazol-5-yl]-3-fluorophenyl]-4-[(1S)-3-amino-1-[[5-(2-fluorophenyl)-1H-pyrazole-4-carbonyl]amino]-3-oxopropyl]benzonitrilium
CID 171540291
N-[(1R,2S)-1-(3-chlorophenyl)-2-cyanopropyl]-5-(3,6-difluoro-2-methylphenyl)-1H-pyrazole-4-carboxamide
CID 176995984
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

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide (CID 171539830) is N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide is CS(=O)(=O)CCc1ccc(F)c(-c2[nH]ncc2C(=O)N[C@H](CC(N)=O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is CBHJVVRKXRGQLJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22ClFN4O4S/c1-33(31,32)8-7-13-5-6-18(24)16(9-13)21-17(12-26-28-21)22(30)27-19(11-20(25)29)14-3-2-4-15(23)10-14/h2-6,9-10,12,19H,7-8,11H2,1H3,(H2,25,29)(H,26,28)(H,27,30)/t19-/m1/s1.
What are the key properties of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide?
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 492.96 g/mol, XLogP of 2.80, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[2-fluoro-5-(2-methylsulfonylethyl)phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 171539830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).