N-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide

C19H20N6O — CID 86688703

IUPACN-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide
SMILESC=CCn1cc(-c2cc(NC(=O)C3CC3)ncc2C)cc1-c1ncn[nH]1
InChIInChI=1S/C19H20N6O/c1-3-6-25-10-14(7-16(25)18-21-11-22-24-18)15-8-17(20-9-12(15)2)23-19(26)13-4-5-13/h3,7-11,13H,1,4-6H2,2H3,(H,20,23,26)(H,21,22,24)
InChIKeyXQTKXVIQKOKQRD-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.18
Rot. Bonds6

About N-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide

N-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide (PubChem CID 86688703) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is N-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide
PubChem CID86688703
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC NameN-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide
SMILESC=CCn1cc(-c2cc(NC(=O)C3CC3)ncc2C)cc1-c1ncn[nH]1
InChIInChI=1S/C19H20N6O/c1-3-6-25-10-14(7-16(25)18-21-11-22-24-18)15-8-17(20-9-12(15)2)23-19(26)13-4-5-13/h3,7-11,13H,1,4-6H2,2H3,(H,20,23,26)(H,21,22,24)
InChIKeyXQTKXVIQKOKQRD-UHFFFAOYSA-N
XLogP3.18
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide?
The IUPAC name of N-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide (CID 86688703) is N-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide?
The canonical SMILES for N-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide is C=CCn1cc(-c2cc(NC(=O)C3CC3)ncc2C)cc1-c1ncn[nH]1.
What is the InChIKey of N-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide?
The InChIKey is XQTKXVIQKOKQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-3-6-25-10-14(7-16(25)18-21-11-22-24-18)15-8-17(20-9-12(15)2)23-19(26)13-4-5-13/h3,7-11,13H,1,4-6H2,2H3,(H,20,23,26)(H,21,22,24).
What are the key properties of N-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide?
N-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide has a molecular weight of 348.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-[1-prop-2-enyl-5-(1H-1,2,4-triazol-5-yl)pyrrol-3-yl]-2-pyridinyl]cyclopropanecarboxamide is sourced from PubChem (CID 86688703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).