N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide

C19H19ClN6O3 — CID 171539384

IUPACN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(c2[nH]ncc2C(=O)N[C@@H](CC(N)=O)c2cccc(Cl)c2)=N1
InChIInChI=1S/C19H19ClN6O3/c1-2-17(28)26-7-6-14(25-26)18-13(10-22-24-18)19(29)23-15(9-16(21)27)11-4-3-5-12(20)8-11/h2-5,8,10,15H,1,6-7,9H2,(H2,21,27)(H,22,24)(H,23,29)/t15-/m0/s1
InChIKeyLJPBGWOEIJTUOM-HNNXBMFYSA-N
MW414.85 g/mol
LogP1.53
Rot. Bonds7

About N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide

N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide (PubChem CID 171539384) has the molecular formula C19H19ClN6O3 and a molecular weight of 414.85 g/mol. Its IUPAC name is N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide
PubChem CID171539384
Molecular FormulaC19H19ClN6O3
Molecular Weight414.85 g/mol
Exact Mass414.12
IUPAC NameN-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCC(c2[nH]ncc2C(=O)N[C@@H](CC(N)=O)c2cccc(Cl)c2)=N1
InChIInChI=1S/C19H19ClN6O3/c1-2-17(28)26-7-6-14(25-26)18-13(10-22-24-18)19(29)23-15(9-16(21)27)11-4-3-5-12(20)8-11/h2-5,8,10,15H,1,6-7,9H2,(H2,21,27)(H,22,24)(H,23,29)/t15-/m0/s1
InChIKeyLJPBGWOEIJTUOM-HNNXBMFYSA-N
XLogP1.53
TPSA133.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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-(3-propan-2-ylphenyl)-1H-pyrazole-4-carboxamide
CID 171539571
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-cyclohexyl-1H-pyrazole-4-carboxamide
CID 171539997
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-(oxan-2-yl)-1H-pyrazole-4-carboxamide
CID 171539850
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-[(3S)-6-[(5R)-1-[5-[(1R)-1-hydroxyethyl]-3-pyridinyl]-5-[(4-morpholin-4-yl-2-pyridinyl)amino]piperidin-3-yl]-1-prop-2-enoylpiperidin-3-yl]-1H-pyrazole-4-carboxamide
CID 171539901
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
3-(3-chlorophenyl)-3-formamidopropanamide;5-(2-fluorophenyl)-4-methyl-1H-pyrazole
CID 170952101
(3R)-3-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]amino]-3-(3-chlorophenyl)propanamide
CID 119819997

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 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) is N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide is C=CC(=O)N1CCC(c2[nH]ncc2C(=O)N[C@@H](CC(N)=O)c2cccc(Cl)c2)=N1.
What is the InChIKey of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is LJPBGWOEIJTUOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19ClN6O3/c1-2-17(28)26-7-6-14(25-26)18-13(10-22-24-18)19(29)23-15(9-16(21)27)11-4-3-5-12(20)8-11/h2-5,8,10,15H,1,6-7,9H2,(H2,21,27)(H,22,24)(H,23,29)/t15-/m0/s1.
What are the key properties of N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide?
N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 414.85 g/mol, XLogP of 1.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-(2-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 171539384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).