3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide

C21H23N5O2 — CID 167814496

IUPAC3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide
SMILESO=C(NC1CCN(C(=O)c2ccc(-n3cnnc3)cc2)C1)C1CC(=C2CC2)C1
InChIInChI=1S/C21H23N5O2/c27-20(17-9-16(10-17)14-1-2-14)24-18-7-8-25(11-18)21(28)15-3-5-19(6-4-15)26-12-22-23-13-26/h3-6,12-13,17-18H,1-2,7-11H2,(H,24,27)
InChIKeyJQFMOQNPHHXNCT-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.10
Rot. Bonds4

About 3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide

3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide (PubChem CID 167814496) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide
PubChem CID167814496
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide
SMILESO=C(NC1CCN(C(=O)c2ccc(-n3cnnc3)cc2)C1)C1CC(=C2CC2)C1
InChIInChI=1S/C21H23N5O2/c27-20(17-9-16(10-17)14-1-2-14)24-18-7-8-25(11-18)21(28)15-3-5-19(6-4-15)26-12-22-23-13-26/h3-6,12-13,17-18H,1-2,7-11H2,(H,24,27)
InChIKeyJQFMOQNPHHXNCT-UHFFFAOYSA-N
XLogP2.10
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 125134650
N-[(3S)-1-(4-fluorobenzoyl)pyrrolidin-3-yl]cyclobutanecarboxamide
CID 95051653
1-tert-butyl-5-oxo-N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 108552395
[(3S)-3-methylpiperazin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124693440
[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 50954952
morpholin-4-yl-[(3S)-1-[4-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]methanone
CID 124568573
4-[4-(1,2,4-triazol-4-yl)benzoyl]morpholine-2-carboxylic acid
CID 119357981
[(3S)-3-pyrazol-1-ylpiperidin-1-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 95282730
[(2S)-2-tert-butylmorpholin-4-yl]-[4-(1,2,4-triazol-4-yl)phenyl]methanone
CID 100739577
[3-(methylamino)pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 119413830
N-[1-(4-methylbenzoyl)piperidin-4-yl]cyclobutanecarboxamide
CID 110820327
tert-butyl N-[1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidin-3-yl]carbamate
CID 86896807

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide (CID 167814496) is 3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide is O=C(NC1CCN(C(=O)c2ccc(-n3cnnc3)cc2)C1)C1CC(=C2CC2)C1.
What is the InChIKey of 3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide?
The InChIKey is JQFMOQNPHHXNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c27-20(17-9-16(10-17)14-1-2-14)24-18-7-8-25(11-18)21(28)15-3-5-19(6-4-15)26-12-22-23-13-26/h3-6,12-13,17-18H,1-2,7-11H2,(H,24,27).
What are the key properties of 3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide?
3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide has a molecular weight of 377.45 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropylidene-N-[1-[4-(1,2,4-triazol-4-yl)benzoyl]pyrrolidin-3-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 167814496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).