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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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).