3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide

C13H10ClN5O3 — CID 19539686

IUPAC3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)CCn1cc(Cl)cn1
InChIInChI=1S/C13H10ClN5O3/c14-10-7-16-18(8-10)4-3-13(20)17-12-2-1-11(19(21)22)5-9(12)6-15/h1-2,5,7-8H,3-4H2,(H,17,20)
InChIKeyMMCHJCNVRYCZIS-UHFFFAOYSA-N
MW319.71 g/mol
LogP2.35
Rot. Bonds5

About 3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide

3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide (PubChem CID 19539686) has the molecular formula C13H10ClN5O3 and a molecular weight of 319.71 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide
PubChem CID19539686
Molecular FormulaC13H10ClN5O3
Molecular Weight319.71 g/mol
Exact Mass319.05
IUPAC Name3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide
SMILESN#Cc1cc([N+](=O)[O-])ccc1NC(=O)CCn1cc(Cl)cn1
InChIInChI=1S/C13H10ClN5O3/c14-10-7-16-18(8-10)4-3-13(20)17-12-2-1-11(19(21)22)5-9(12)6-15/h1-2,5,7-8H,3-4H2,(H,17,20)
InChIKeyMMCHJCNVRYCZIS-UHFFFAOYSA-N
XLogP2.35
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloropyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19542063
6-(2-cyano-4-nitroanilino)-6-oxohexanoic acid
CID 60941407
3-(4-chloropyrazol-1-yl)-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19542075
N-(2-fluoro-4-hydroxyphenyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 86786035
N-(2-chloro-5-nitrophenyl)-3-(4-iodo-3-methylpyrazol-1-yl)propanamide
CID 19549927
N-(4,5-dichloro-2-pyridinyl)-3-(4-nitropyrazol-1-yl)propanamide
CID 71869130
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
2-(4-chloropyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
CID 19281846
3-(4-chloro-3-methylpyrazol-1-yl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 19544002
3-(4-chloropyrazol-1-yl)-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]propanamide
CID 19539639
N-(2-cyano-4-nitrophenyl)-2-(4-methylpyrazol-1-yl)propanamide
CID 19534572
3-(4-chloropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]propanamide
CID 19539558

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide (CID 19539686) is 3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide is N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CCn1cc(Cl)cn1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide?
The InChIKey is MMCHJCNVRYCZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O3/c14-10-7-16-18(8-10)4-3-13(20)17-12-2-1-11(19(21)22)5-9(12)6-15/h1-2,5,7-8H,3-4H2,(H,17,20).
What are the key properties of 3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide?
3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide has a molecular weight of 319.71 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-N-(2-cyano-4-nitrophenyl)propanamide is sourced from PubChem (CID 19539686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).