N-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide

C14H10Cl2N6O3 — CID 4864806

IUPACN-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C14H10Cl2N6O3/c15-9-1-2-12(11(16)5-9)18-14(23)13-3-4-20(19-13)8-21-7-10(6-17-21)22(24)25/h1-7H,8H2,(H,18,23)
InChIKeyMCCJHDNCKRRNLH-UHFFFAOYSA-N
MW381.18 g/mol
LogP3.05
Rot. Bonds5

About N-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide

N-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide (PubChem CID 4864806) has the molecular formula C14H10Cl2N6O3 and a molecular weight of 381.18 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
PubChem CID4864806
Molecular FormulaC14H10Cl2N6O3
Molecular Weight381.18 g/mol
Exact Mass380.02
IUPAC NameN-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1Cl)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C14H10Cl2N6O3/c15-9-1-2-12(11(16)5-9)18-14(23)13-3-4-20(19-13)8-21-7-10(6-17-21)22(24)25/h1-7H,8H2,(H,18,23)
InChIKeyMCCJHDNCKRRNLH-UHFFFAOYSA-N
XLogP3.05
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.18
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide (CID 4864806) is N-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide is O=C(Nc1ccc(Cl)cc1Cl)c1ccn(Cn2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of N-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?
The InChIKey is MCCJHDNCKRRNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N6O3/c15-9-1-2-12(11(16)5-9)18-14(23)13-3-4-20(19-13)8-21-7-10(6-17-21)22(24)25/h1-7H,8H2,(H,18,23).
What are the key properties of N-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide?
N-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide has a molecular weight of 381.18 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 4864806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).