(E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one

C17H22F2N6O — CID 159330970

IUPAC(E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCCc1cn(C[C@@H]2CCCN(C(=O)/C=C/c3cnn(C(F)F)c3)C2)nn1
InChIInChI=1S/C17H22F2N6O/c1-2-15-12-24(22-21-15)10-14-4-3-7-23(9-14)16(26)6-5-13-8-20-25(11-13)17(18)19/h5-6,8,11-12,14,17H,2-4,7,9-10H2,1H3/b6-5+/t14-/m1/s1
InChIKeyOCYGZIAHCZKBJI-VBROQKIQSA-N
MW364.40 g/mol
LogP2.38
Rot. Bonds6

About (E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 159330970) has the molecular formula C17H22F2N6O and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID159330970
Molecular FormulaC17H22F2N6O
Molecular Weight364.40 g/mol
Exact Mass364.18
IUPAC Name(E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESCCc1cn(C[C@@H]2CCCN(C(=O)/C=C/c3cnn(C(F)F)c3)C2)nn1
InChIInChI=1S/C17H22F2N6O/c1-2-15-12-24(22-21-15)10-14-4-3-7-23(9-14)16(26)6-5-13-8-20-25(11-13)17(18)19/h5-6,8,11-12,14,17H,2-4,7,9-10H2,1H3/b6-5+/t14-/m1/s1
InChIKeyOCYGZIAHCZKBJI-VBROQKIQSA-N
XLogP2.38
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(5-methyl-1,2-oxazol-3-yl)prop-2-en-1-one
CID 138624381
2-[1-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]piperidin-3-yl]acetic acid
CID 76954162
(2-ethylpyrimidin-5-yl)-[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 46986027
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083
[(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone
CID 95047345
tert-butyl 3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 121208608
[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 46995345
[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-propylpyrazolidin-3-yl)methanone
CID 75257075
(3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide
CID 31224969
[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 31192928
1-[(3S)-3-[[4-(hydroxymethyl)triazol-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 129495741
3-[[4-[(3,3-difluoropiperidin-1-yl)methyl]triazol-1-yl]methyl]-N-ethylpiperidine-1-carboxamide
CID 45189124

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one (CID 159330970) is (E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one is CCc1cn(C[C@@H]2CCCN(C(=O)/C=C/c3cnn(C(F)F)c3)C2)nn1.
What is the InChIKey of (E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is OCYGZIAHCZKBJI-VBROQKIQSA-N. The full InChI is InChI=1S/C17H22F2N6O/c1-2-15-12-24(22-21-15)10-14-4-3-7-23(9-14)16(26)6-5-13-8-20-25(11-13)17(18)19/h5-6,8,11-12,14,17H,2-4,7,9-10H2,1H3/b6-5+/t14-/m1/s1.
What are the key properties of (E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 364.40 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(difluoromethyl)pyrazol-4-yl]-1-[(3R)-3-[(4-ethyltriazol-1-yl)methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159330970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).