N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

C13H10ClN5O3 — CID 95767892

IUPACN-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N[C@@H](C#N)c2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN5O3/c1-7-12(19(21)22)11(18-17-7)13(20)16-10(6-15)8-2-4-9(14)5-3-8/h2-5,10H,1H3,(H,16,20)(H,17,18)/t10-/m0/s1
InChIKeyQDUOEAHGVQCHRE-JTQLQIEISA-N
MW319.71 g/mol
LogP2.27
Rot. Bonds4

About N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 95767892) has the molecular formula C13H10ClN5O3 and a molecular weight of 319.71 g/mol. Its IUPAC name is N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID95767892
Molecular FormulaC13H10ClN5O3
Molecular Weight319.71 g/mol
Exact Mass319.05
IUPAC NameN-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)N[C@@H](C#N)c2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN5O3/c1-7-12(19(21)22)11(18-17-7)13(20)16-10(6-15)8-2-4-9(14)5-3-8/h2-5,10H,1H3,(H,16,20)(H,17,18)/t10-/m0/s1
InChIKeyQDUOEAHGVQCHRE-JTQLQIEISA-N
XLogP2.27
TPSA124.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(S)-cyano-(2,4-difluorophenyl)methyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 95237426
N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 15126158
2-chloro-N-[(R)-(4-chlorophenyl)-cyanomethyl]benzamide
CID 685432
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 71994371
N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 60615257
5-methyl-N-(5-methyl-1H-imidazol-2-yl)-4-nitro-1H-pyrazole-3-carboxamide
CID 71850106
tert-butyl N-[(4-chlorophenyl)-cyanomethyl]carbamate
CID 11242589
5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
CID 23275449
N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 60614094
3-chloro-N-[cyano-(2-methoxyphenyl)methyl]-2-nitrobenzamide
CID 75514742
2-(4-chlorophenyl)-2-(methylamino)acetonitrile;hydrochloride
CID 91664037
3-chloro-5-methyl-4-nitro-1H-pyrazole
CID 23256

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (CID 95767892) is N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)N[C@@H](C#N)c2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is QDUOEAHGVQCHRE-JTQLQIEISA-N. The full InChI is InChI=1S/C13H10ClN5O3/c1-7-12(19(21)22)11(18-17-7)13(20)16-10(6-15)8-2-4-9(14)5-3-8/h2-5,10H,1H3,(H,16,20)(H,17,18)/t10-/m0/s1.
What are the key properties of N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 319.71 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 95767892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).