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

C19H15N5O3 — CID 5344220

IUPACN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H15N5O3/c25-19(17-13-16(21-22-17)14-7-2-1-3-8-14)23-20-12-6-10-15-9-4-5-11-18(15)24(26)27/h1-13H,(H,21,22)(H,23,25)/b10-6+,20-12+
InChIKeyDXSZWTCLAHLHGX-UPINRHINSA-N
MW361.36 g/mol
LogP3.41
Rot. Bonds6

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

N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 5344220) has the molecular formula C19H15N5O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID5344220
Molecular FormulaC19H15N5O3
Molecular Weight361.36 g/mol
Exact Mass361.12
IUPAC NameN-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C19H15N5O3/c25-19(17-13-16(21-22-17)14-7-2-1-3-8-14)23-20-12-6-10-15-9-4-5-11-18(15)24(26)27/h1-13H,(H,21,22)(H,23,25)/b10-6+,20-12+
InChIKeyDXSZWTCLAHLHGX-UPINRHINSA-N
XLogP3.41
TPSA113.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.41
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 N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-phenyl-1H-pyrazole-5-carboxamide (CID 5344220) is N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-phenyl-1H-pyrazole-5-carboxamide is O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is DXSZWTCLAHLHGX-UPINRHINSA-N. The full InChI is InChI=1S/C19H15N5O3/c25-19(17-13-16(21-22-17)14-7-2-1-3-8-14)23-20-12-6-10-15-9-4-5-11-18(15)24(26)27/h1-13H,(H,21,22)(H,23,25)/b10-6+,20-12+.
What are the key properties of N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-phenyl-1H-pyrazole-5-carboxamide?
N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 361.36 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5344220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).