2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide

C13H13ClN4O3 — CID 19549253

IUPAC2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide
SMILESCCC(C(=O)Nc1ccccc1[N+](=O)[O-])n1cc(Cl)cn1
InChIInChI=1S/C13H13ClN4O3/c1-2-11(17-8-9(14)7-15-17)13(19)16-10-5-3-4-6-12(10)18(20)21/h3-8,11H,2H2,1H3,(H,16,19)
InChIKeyMZSBQBCPPNTAFH-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.03
Rot. Bonds5

About 2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide

2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide (PubChem CID 19549253) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide
PubChem CID19549253
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide
SMILESCCC(C(=O)Nc1ccccc1[N+](=O)[O-])n1cc(Cl)cn1
InChIInChI=1S/C13H13ClN4O3/c1-2-11(17-8-9(14)7-15-17)13(19)16-10-5-3-4-6-12(10)18(20)21/h3-8,11H,2H2,1H3,(H,16,19)
InChIKeyMZSBQBCPPNTAFH-UHFFFAOYSA-N
XLogP3.03
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.03
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-(4-chloropyrazol-1-yl)-N-(2-cyanophenyl)butanamide
CID 19584578
N-(2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551533
N-[2-(4-chlorophenyl)sulfanylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551552
N-(4-chloro-2-nitrophenyl)-2-(4-chloropyrazol-1-yl)propanamide
CID 19538442
(2R)-2-(4-chloropyrazol-1-yl)butanoic acid
CID 7017286
2-(4-chloropyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]butanamide
CID 19536822
2-(4-chloropyrazol-1-yl)-N-(furan-2-ylmethyl)butanamide
CID 19536831
1-(2-nitrophenyl)-3-propylurea
CID 31682023
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(4-nitropyrazol-1-yl)butanamide
CID 19551831
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551545
2-(4-chloropyrazol-1-yl)-N-[3-(dimethylamino)propyl]butanamide
CID 19536837
2-(4-chloropyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19285214

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide?
The IUPAC name of 2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide (CID 19549253) is 2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide.
What is the SMILES notation for 2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide?
The canonical SMILES for 2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide is CCC(C(=O)Nc1ccccc1[N+](=O)[O-])n1cc(Cl)cn1.
What is the InChIKey of 2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide?
The InChIKey is MZSBQBCPPNTAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-2-11(17-8-9(14)7-15-17)13(19)16-10-5-3-4-6-12(10)18(20)21/h3-8,11H,2H2,1H3,(H,16,19).
What are the key properties of 2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide?
2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide has a molecular weight of 308.73 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloropyrazol-1-yl)-N-(2-nitrophenyl)butanamide is sourced from PubChem (CID 19549253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).