N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

C18H15N5O3 — CID 60615257

IUPACN-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NN=C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O3/c1-12-17(23(25)26)16(21-19-12)18(24)22-20-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3,(H,19,21)(H,22,24)
InChIKeyPMIINAYGUWGMHF-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.81
Rot. Bonds5

About N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide

N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 60615257) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID60615257
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC NameN-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)NN=C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H15N5O3/c1-12-17(23(25)26)16(21-19-12)18(24)22-20-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3,(H,19,21)(H,22,24)
InChIKeyPMIINAYGUWGMHF-UHFFFAOYSA-N
XLogP2.81
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 15126158
4-nitro-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409143
4-nitro-N-[(Z)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 5409142
N-[4-(benzylamino)-3-chlorophenyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 60614094
5-methyl-4-nitro-N-octyl-1H-pyrazole-3-carboxamide
CID 23275449
3-methyl-4-nitro-N-[[phenyl(pyridin-3-yl)methylidene]amino]benzamide
CID 3726967
N-[[[4-(dimethylamino)phenyl]-phenylmethylidene]amino]-3,5-dinitrobenzamide
CID 3090062
N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide
CID 9095305
2-[1-(5-methyl-4-nitro-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-1-phenylethanone
CID 75378045
3-methyl-N-[(E)-[phenyl(pyridin-4-yl)methylidene]amino]benzamide
CID 6522388
N-[(R)-(4-chlorophenyl)-cyanomethyl]-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 95767892
5-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]-1H-pyrazole-3-carboxamide
CID 60614236

Frequently Asked Questions

What is the IUPAC name of N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide (CID 60615257) is N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)NN=C(c2ccccc2)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is PMIINAYGUWGMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-12-17(23(25)26)16(21-19-12)18(24)22-20-15(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H3,(H,19,21)(H,22,24).
What are the key properties of N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide?
N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 349.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzhydrylideneamino)-5-methyl-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 60615257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).