N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

C14H16ClN5O3 — CID 4988277

IUPACN-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2cccnc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN5O3/c1-9-13(20(22)23)10(2)19(18-9)8-4-6-12(21)17-11-5-3-7-16-14(11)15/h3,5,7H,4,6,8H2,1-2H3,(H,17,21)
InChIKeyHQBRLRRZPVADQI-UHFFFAOYSA-N
MW337.77 g/mol
LogP2.88
Rot. Bonds6

About N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide

N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (PubChem CID 4988277) has the molecular formula C14H16ClN5O3 and a molecular weight of 337.77 g/mol. Its IUPAC name is N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.

Molecular Properties

Compound NameN-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
PubChem CID4988277
Molecular FormulaC14H16ClN5O3
Molecular Weight337.77 g/mol
Exact Mass337.09
IUPAC NameN-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide
SMILESCc1nn(CCCC(=O)Nc2cccnc2Cl)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H16ClN5O3/c1-9-13(20(22)23)10(2)19(18-9)8-4-6-12(21)17-11-5-3-7-16-14(11)15/h3,5,7H,4,6,8H2,1-2H3,(H,17,21)
InChIKeyHQBRLRRZPVADQI-UHFFFAOYSA-N
XLogP2.88
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.77
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The IUPAC name of N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide (CID 4988277) is N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide.
What is the SMILES notation for N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The canonical SMILES for N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is Cc1nn(CCCC(=O)Nc2cccnc2Cl)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
The InChIKey is HQBRLRRZPVADQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O3/c1-9-13(20(22)23)10(2)19(18-9)8-4-6-12(21)17-11-5-3-7-16-14(11)15/h3,5,7H,4,6,8H2,1-2H3,(H,17,21).
What are the key properties of N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide?
N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide has a molecular weight of 337.77 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-pyridinyl)-4-(3,5-dimethyl-4-nitropyrazol-1-yl)butanamide is sourced from PubChem (CID 4988277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).