N-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

C15H16N6O3 — CID 71863898

IUPACN-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCCCNc1ccc(C#N)cc1NC(=O)c1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N6O3/c1-3-6-17-11-5-4-10(8-16)7-12(11)18-15(22)13-14(21(23)24)9(2)19-20-13/h4-5,7,17H,3,6H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyLHNCVANDHPDRLH-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.57
Rot. Bonds6

About N-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

N-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 71863898) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is N-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID71863898
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC NameN-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCCCNc1ccc(C#N)cc1NC(=O)c1n[nH]c(C)c1[N+](=O)[O-]
InChIInChI=1S/C15H16N6O3/c1-3-6-17-11-5-4-10(8-16)7-12(11)18-15(22)13-14(21(23)24)9(2)19-20-13/h4-5,7,17H,3,6H2,1-2H3,(H,18,22)(H,19,20)
InChIKeyLHNCVANDHPDRLH-UHFFFAOYSA-N
XLogP2.57
TPSA136.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.57
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (CID 71863898) is N-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is CCCNc1ccc(C#N)cc1NC(=O)c1n[nH]c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is LHNCVANDHPDRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3/c1-3-6-17-11-5-4-10(8-16)7-12(11)18-15(22)13-14(21(23)24)9(2)19-20-13/h4-5,7,17H,3,6H2,1-2H3,(H,18,22)(H,19,20).
What are the key properties of N-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
N-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 328.33 g/mol, XLogP of 2.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-(propylamino)phenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 71863898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).