3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide

C18H17N5O — CID 6900541

IUPAC3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)N/N=C/C=C/c2ccccc2)[nH]n1
InChIInChI=1S/C18H17N5O/c1-23-12-6-10-17(23)15-13-16(21-20-15)18(24)22-19-11-5-9-14-7-3-2-4-8-14/h2-13H,1H3,(H,20,21)(H,22,24)/b9-5+,19-11+
InChIKeyGERRQXCIZOVTMW-QJEBJFPOSA-N
MW319.37 g/mol
LogP2.84
Rot. Bonds5

About 3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide

3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide (PubChem CID 6900541) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
PubChem CID6900541
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)N/N=C/C=C/c2ccccc2)[nH]n1
InChIInChI=1S/C18H17N5O/c1-23-12-6-10-17(23)15-13-16(21-20-15)18(24)22-19-11-5-9-14-7-3-2-4-8-14/h2-13H,1H3,(H,20,21)(H,22,24)/b9-5+,19-11+
InChIKeyGERRQXCIZOVTMW-QJEBJFPOSA-N
XLogP2.84
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide (CID 6900541) is 3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide is Cn1cccc1-c1cc(C(=O)N/N=C/C=C/c2ccccc2)[nH]n1.
What is the InChIKey of 3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
The InChIKey is GERRQXCIZOVTMW-QJEBJFPOSA-N. The full InChI is InChI=1S/C18H17N5O/c1-23-12-6-10-17(23)15-13-16(21-20-15)18(24)22-19-11-5-9-14-7-3-2-4-8-14/h2-13H,1H3,(H,20,21)(H,22,24)/b9-5+,19-11+.
What are the key properties of 3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide has a molecular weight of 319.37 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-2-yl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6900541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).