(1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

C18H19N5O — CID 87052043

IUPAC(1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCn1cccc1C(=O)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H19N5O/c1-22-11-5-10-15(22)18(24)23-12-6-9-14(23)17-19-16(20-21-17)13-7-3-2-4-8-13/h2-5,7-8,10-11,14H,6,9,12H2,1H3,(H,19,20,21)
InChIKeyNRYJIINHXXVZMH-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.79
Rot. Bonds3

About (1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone

(1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (PubChem CID 87052043) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is (1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
PubChem CID87052043
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name(1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
SMILESCn1cccc1C(=O)N1CCCC1c1nc(-c2ccccc2)n[nH]1
InChIInChI=1S/C18H19N5O/c1-22-11-5-10-15(22)18(24)23-12-6-9-14(23)17-19-16(20-21-17)13-7-3-2-4-8-13/h2-5,7-8,10-11,14H,6,9,12H2,1H3,(H,19,20,21)
InChIKeyNRYJIINHXXVZMH-UHFFFAOYSA-N
XLogP2.79
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azetidine-1-carbonyl)-1-methyl-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]pyrazole-5-carboxamide
CID 71288613
N-[(1R,3S)-3-[3-(2,3-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]cyclohexyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 134194661
N-benzyl-N-methyl-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 137634643
N-methyl-3-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methylamino]benzamide
CID 137654554
3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 156500079
4-[1-[6-(difluoromethyl)-3-pyridinyl]cyclopropyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 156500169
3-methyl-N-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[1-[6-(trifluoromethyl)pyridin-3-yl]cyclopropyl]-1H-pyrrole-2-carboxamide
CID 155908677
CID 126615756
CID 126615756
N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)benzamide
CID 86992066
(Z)-1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 87712403
N-[(2S)-1-(benzylamino)-4-imidazol-1-yl-1-oxobutan-2-yl]-1-methylpyrrole-2-carboxamide;hydrochloride
CID 137645837
3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 164609361

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of (1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone (CID 87052043) is (1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is Cn1cccc1C(=O)N1CCCC1c1nc(-c2ccccc2)n[nH]1.
What is the InChIKey of (1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
The InChIKey is NRYJIINHXXVZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-22-11-5-10-15(22)18(24)23-12-6-9-14(23)17-19-16(20-21-17)13-7-3-2-4-8-13/h2-5,7-8,10-11,14H,6,9,12H2,1H3,(H,19,20,21).
What are the key properties of (1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone?
(1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone has a molecular weight of 321.38 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrol-2-yl)-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 87052043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).