N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide

C20H18ClFN4O3 — CID 171539466

IUPACN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(F)c(-c2[nH]ncc2C(=O)N[C@@H](CC(N)=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C20H18ClFN4O3/c1-29-13-5-6-16(22)14(8-13)19-15(10-24-26-19)20(28)25-17(9-18(23)27)11-3-2-4-12(21)7-11/h2-8,10,17H,9H2,1H3,(H2,23,27)(H,24,26)(H,25,28)/t17-/m0/s1
InChIKeyWKLYDTSLHZMNLS-KRWDZBQOSA-N
MW416.84 g/mol
LogP3.22
Rot. Bonds7

About N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide

N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide (PubChem CID 171539466) has the molecular formula C20H18ClFN4O3 and a molecular weight of 416.84 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide
PubChem CID171539466
Molecular FormulaC20H18ClFN4O3
Molecular Weight416.84 g/mol
Exact Mass416.11
IUPAC NameN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(F)c(-c2[nH]ncc2C(=O)N[C@@H](CC(N)=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C20H18ClFN4O3/c1-29-13-5-6-16(22)14(8-13)19-15(10-24-26-19)20(28)25-17(9-18(23)27)11-3-2-4-12(21)7-11/h2-8,10,17H,9H2,1H3,(H2,23,27)(H,24,26)(H,25,28)/t17-/m0/s1
InChIKeyWKLYDTSLHZMNLS-KRWDZBQOSA-N
XLogP3.22
TPSA110.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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-(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
(3S)-3-(3-chlorophenyl)-3-[(4-methoxy-2-methylsulfanylbenzoyl)amino]propanoate
CID 7319187
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
(3S)-3-(4-chlorophenyl)-3-[(3-methoxybenzoyl)amino]propanoate
CID 6926091

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide (CID 171539466) is N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide is COc1ccc(F)c(-c2[nH]ncc2C(=O)N[C@@H](CC(N)=O)c2cccc(Cl)c2)c1.
What is the InChIKey of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide?
The InChIKey is WKLYDTSLHZMNLS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H18ClFN4O3/c1-29-13-5-6-16(22)14(8-13)19-15(10-24-26-19)20(28)25-17(9-18(23)27)11-3-2-4-12(21)7-11/h2-8,10,17H,9H2,1H3,(H2,23,27)(H,24,26)(H,25,28)/t17-/m0/s1.
What are the key properties of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide?
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide has a molecular weight of 416.84 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-fluoro-5-methoxyphenyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 171539466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).