N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide

C14H13BrN4O — CID 6894866

IUPACN-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/C=C/c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C14H13BrN4O/c1-10-9-13(18-17-10)14(20)19-16-8-2-3-11-4-6-12(15)7-5-11/h2-9H,1H3,(H,17,18)(H,19,20)/b3-2+,16-8+
InChIKeyCDFCCAVEZHDEEW-MOEFMSLSSA-N
MW333.19 g/mol
LogP2.91
Rot. Bonds4

About N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 6894866) has the molecular formula C14H13BrN4O and a molecular weight of 333.19 g/mol. Its IUPAC name is N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID6894866
Molecular FormulaC14H13BrN4O
Molecular Weight333.19 g/mol
Exact Mass332.03
IUPAC NameN-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/C=C/c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C14H13BrN4O/c1-10-9-13(18-17-10)14(20)19-16-8-2-3-11-4-6-12(15)7-5-11/h2-9H,1H3,(H,17,18)(H,19,20)/b3-2+,16-8+
InChIKeyCDFCCAVEZHDEEW-MOEFMSLSSA-N
XLogP2.91
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide (CID 6894866) is N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/C=C/c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is CDFCCAVEZHDEEW-MOEFMSLSSA-N. The full InChI is InChI=1S/C14H13BrN4O/c1-10-9-13(18-17-10)14(20)19-16-8-2-3-11-4-6-12(15)7-5-11/h2-9H,1H3,(H,17,18)(H,19,20)/b3-2+,16-8+.
What are the key properties of N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 333.19 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6894866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).