[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone

C16H21FN6O — CID 171141604

IUPAC[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
SMILESCCn1nccc1C(=O)N1CC(CF)C(c2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C16H21FN6O/c1-2-23-13(5-6-18-23)16(24)22-8-11(7-17)12(9-22)15-19-14(20-21-15)10-3-4-10/h5-6,10-12H,2-4,7-9H2,1H3,(H,19,20,21)
InChIKeyLHOJTEQWNHGMPQ-UHFFFAOYSA-N
MW332.38 g/mol
LogP1.72
Rot. Bonds5

About [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone

[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone (PubChem CID 171141604) has the molecular formula C16H21FN6O and a molecular weight of 332.38 g/mol. Its IUPAC name is [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
PubChem CID171141604
Molecular FormulaC16H21FN6O
Molecular Weight332.38 g/mol
Exact Mass332.18
IUPAC Name[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
SMILESCCn1nccc1C(=O)N1CC(CF)C(c2nc(C3CC3)n[nH]2)C1
InChIInChI=1S/C16H21FN6O/c1-2-23-13(5-6-18-23)16(24)22-8-11(7-17)12(9-22)15-19-14(20-21-15)10-3-4-10/h5-6,10-12H,2-4,7-9H2,1H3,(H,19,20,21)
InChIKeyLHOJTEQWNHGMPQ-UHFFFAOYSA-N
XLogP1.72
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(3,4-difluorophenyl)methanone
CID 171141701
[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 171141390
1-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 171144881
3-[1-(2-ethylpyrazole-3-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 138002521
[(3S,4S)-3-cyclopropyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]-[2-(2-methylpropyl)pyrazol-3-yl]methanone
CID 146106121
[(3R)-3-(diethylamino)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 99961743
4-[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-1-methylpiperidine
CID 171141371
2-[[3-(3-cyclohexyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]methyl]-5-methylpyridine
CID 171144896
(2-cyclopropylspiro[7H-furo[3,4-d]pyrimidine-5,3'-azetidine]-1'-yl)-(2-ethylpyrazol-3-yl)methanone
CID 146069294
(2-ethylpyrazol-3-yl)-[3-(3-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 53185291
4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97193909
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(2-propylpyrazol-3-yl)methanone
CID 39855081

Frequently Asked Questions

What is the IUPAC name of [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?
The IUPAC name of [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone (CID 171141604) is [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?
The canonical SMILES for [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone is CCn1nccc1C(=O)N1CC(CF)C(c2nc(C3CC3)n[nH]2)C1.
What is the InChIKey of [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?
The InChIKey is LHOJTEQWNHGMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN6O/c1-2-23-13(5-6-18-23)16(24)22-8-11(7-17)12(9-22)15-19-14(20-21-15)10-3-4-10/h5-6,10-12H,2-4,7-9H2,1H3,(H,19,20,21).
What are the key properties of [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone?
[3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone has a molecular weight of 332.38 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-4-(fluoromethyl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone is sourced from PubChem (CID 171141604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).