5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide

C14H13N5O3 — CID 6884814

IUPAC5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/C=C/c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C14H13N5O3/c1-10-8-13(17-16-10)14(20)18-15-7-3-5-11-4-2-6-12(9-11)19(21)22/h2-9H,1H3,(H,16,17)(H,18,20)/b5-3+,15-7+
InChIKeySOGXPQMPSAXNLJ-ZXPNPXPCSA-N
MW299.29 g/mol
LogP2.06
Rot. Bonds5

About 5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide

5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide (PubChem CID 6884814) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
PubChem CID6884814
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/C=C/c2cccc([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C14H13N5O3/c1-10-8-13(17-16-10)14(20)18-15-7-3-5-11-4-2-6-12(9-11)19(21)22/h2-9H,1H3,(H,16,17)(H,18,20)/b5-3+,15-7+
InChIKeySOGXPQMPSAXNLJ-ZXPNPXPCSA-N
XLogP2.06
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 52.06
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'-(4-Isopropylbenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 6862315
(E)-3-cyclopropyl-N'-((E)-3-phenylallylidene)-1H-pyrazole-5-carbohydrazide
CID 1828737
3-Isopropyl-N'-(3-phenyl-2-propenylidene)-1H-pyrazole-5-carbohydrazide
CID 1606508
N'-(4-Ethylbenzylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 6862328
3-phenyl-1H-pyrazole-5-carbohydrazide
CID 727014
5-methyl-N'-(3-nitrobenzoyl)-1H-pyrazole-3-carbohydrazide
CID 4028568
5-cyclopropyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 6888929
Pyrazole-5-carboxamide, N-benzyl-3-methyl-4-nitro-
CID 149797
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]propanamide
CID 5957813
N'-Benzylidene-3-isopropyl-1H-pyrazole-5-carbohydrazide
CID 6867349
N'-[3-(2-nitrophenyl)-2-propen-1-ylidene]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 5344220
(Z)-N'-(1-(4-chlorophenyl)ethylidene)-3-(3-nitrophenyl)-1H-pyrazole-5-carbohydrazide
CID 5450497

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide (CID 6884814) is 5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/C=C/c2cccc([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
The InChIKey is SOGXPQMPSAXNLJ-ZXPNPXPCSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-10-8-13(17-16-10)14(20)18-15-7-3-5-11-4-2-6-12(9-11)19(21)22/h2-9H,1H3,(H,16,17)(H,18,20)/b5-3+,15-7+.
What are the key properties of 5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide?
5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide has a molecular weight of 299.29 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6884814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).