N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

C18H16ClN5O3 — CID 60614094

IUPACN-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2ccc(NCc3ccccc3)c(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16ClN5O3/c1-11-17(24(26)27)16(23-22-11)18(25)21-13-7-8-15(14(19)9-13)20-10-12-5-3-2-4-6-12/h2-9,20H,10H2,1H3,(H,21,25)(H,22,23)
InChIKeyAIAXKJZJYGLQMZ-UHFFFAOYSA-N
MW385.81 g/mol
LogP4.14
Rot. Bonds6

About N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 60614094) has the molecular formula C18H16ClN5O3 and a molecular weight of 385.81 g/mol. Its IUPAC name is N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID60614094
Molecular FormulaC18H16ClN5O3
Molecular Weight385.81 g/mol
Exact Mass385.09
IUPAC NameN-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2ccc(NCc3ccccc3)c(Cl)c2)c1[N+](=O)[O-]
InChIInChI=1S/C18H16ClN5O3/c1-11-17(24(26)27)16(23-22-11)18(25)21-13-7-8-15(14(19)9-13)20-10-12-5-3-2-4-6-12/h2-9,20H,10H2,1H3,(H,21,25)(H,22,23)
InChIKeyAIAXKJZJYGLQMZ-UHFFFAOYSA-N
XLogP4.14
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 54.14
H-Bond Donors ≤ 53
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

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CID 86892702
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CID 166202719
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CID 22034114
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N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
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N-(3,4-dichlorophenyl)-5-methyl-4-nitro-1H-pyrazol-3-amine
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N-(3-chloro-4-fluorophenyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110859321
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
5-methyl-N-(5-methyl-1H-imidazol-2-yl)-4-nitro-1H-pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (CID 60614094) is N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)Nc2ccc(NCc3ccccc3)c(Cl)c2)c1[N+](=O)[O-].
What is the InChIKey of N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is AIAXKJZJYGLQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O3/c1-11-17(24(26)27)16(23-22-11)18(25)21-13-7-8-15(14(19)9-13)20-10-12-5-3-2-4-6-12/h2-9,20H,10H2,1H3,(H,21,25)(H,22,23).
What are the key properties of N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 385.81 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 60614094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).