1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide

C17H19N5O3 — CID 19576480

IUPAC1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)NN=C1CCC(c2ccccc2)CC1
InChIInChI=1S/C17H19N5O3/c1-21-16(15(11-18-21)22(24)25)17(23)20-19-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,20,23)/b19-14-
InChIKeyBYORMLNDPKAVQP-RGEXLXHISA-N
MW341.37 g/mol
LogP2.77
Rot. Bonds4

About 1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide

1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide (PubChem CID 19576480) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is 1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide
PubChem CID19576480
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide
SMILESCn1ncc([N+](=O)[O-])c1C(=O)NN=C1CCC(c2ccccc2)CC1
InChIInChI=1S/C17H19N5O3/c1-21-16(15(11-18-21)22(24)25)17(23)20-19-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,20,23)/b19-14-
InChIKeyBYORMLNDPKAVQP-RGEXLXHISA-N
XLogP2.77
TPSA102.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide (CID 19576480) is 1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide is Cn1ncc([N+](=O)[O-])c1C(=O)NN=C1CCC(c2ccccc2)CC1.
What is the InChIKey of 1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide?
The InChIKey is BYORMLNDPKAVQP-RGEXLXHISA-N. The full InChI is InChI=1S/C17H19N5O3/c1-21-16(15(11-18-21)22(24)25)17(23)20-19-14-9-7-13(8-10-14)12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,20,23)/b19-14-.
What are the key properties of 1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide?
1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide has a molecular weight of 341.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-N-[(4-phenylcyclohexylidene)amino]pyrazole-5-carboxamide is sourced from PubChem (CID 19576480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).