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

C22H20ClN5O3 — CID 171540084

IUPACN-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide
SMILESC=CC(=O)Nc1ccc(-c2[nH]ncc2C(=O)N[C@H](CC(N)=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H20ClN5O3/c1-2-20(30)26-16-8-6-13(7-9-16)21-17(12-25-28-21)22(31)27-18(11-19(24)29)14-4-3-5-15(23)10-14/h2-10,12,18H,1,11H2,(H2,24,29)(H,25,28)(H,26,30)(H,27,31)/t18-/m1/s1
InChIKeyZHRJIWIVHHTUFN-GOSISDBHSA-N
MW437.89 g/mol
LogP3.20
Rot. Bonds8

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

N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 171540084) has the molecular formula C22H20ClN5O3 and a molecular weight of 437.89 g/mol. Its IUPAC name is N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide
PubChem CID171540084
Molecular FormulaC22H20ClN5O3
Molecular Weight437.89 g/mol
Exact Mass437.13
IUPAC NameN-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide
SMILESC=CC(=O)Nc1ccc(-c2[nH]ncc2C(=O)N[C@H](CC(N)=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H20ClN5O3/c1-2-20(30)26-16-8-6-13(7-9-16)21-17(12-25-28-21)22(31)27-18(11-19(24)29)14-4-3-5-15(23)10-14/h2-10,12,18H,1,11H2,(H2,24,29)(H,25,28)(H,26,30)(H,27,31)/t18-/m1/s1
InChIKeyZHRJIWIVHHTUFN-GOSISDBHSA-N
XLogP3.20
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.89
LogP ≤ 53.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-prop-2-enoyl-3,4-dihydropyrazol-5-yl)-1H-pyrazole-4-carboxamide
CID 171539384
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-[(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-(oxan-2-yl)-1H-pyrazole-4-carboxamide
CID 171539850
N-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]-5-pyridin-3-yl-1H-pyrazole-4-carboxamide
CID 155944607
N-[(2S)-2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 92614346
5-(3-chlorophenyl)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]-1H-pyrazole-4-carboxamide
CID 166233870
5-(4-chlorophenyl)-N-(4-ethylphenyl)-1H-pyrazole-4-carboxamide
CID 20950773

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide (CID 171540084) is N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide is C=CC(=O)Nc1ccc(-c2[nH]ncc2C(=O)N[C@H](CC(N)=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide?
The InChIKey is ZHRJIWIVHHTUFN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20ClN5O3/c1-2-20(30)26-16-8-6-13(7-9-16)21-17(12-25-28-21)22(31)27-18(11-19(24)29)14-4-3-5-15(23)10-14/h2-10,12,18H,1,11H2,(H2,24,29)(H,25,28)(H,26,30)(H,27,31)/t18-/m1/s1.
What are the key properties of N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide?
N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 437.89 g/mol, XLogP of 3.20, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-amino-1-(3-chlorophenyl)-3-oxopropyl]-5-[4-(prop-2-enoylamino)phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 171540084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).