[2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone

C18H18F3N3O — CID 167875007

IUPAC[2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc(C(F)(F)F)cc2)c1)N1CCC1CC1CC1
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)14-3-5-15(6-4-14)24-11-13(10-22-24)17(25)23-8-7-16(23)9-12-1-2-12/h3-6,10-12,16H,1-2,7-9H2
InChIKeyDNCHFDMWSMNAKR-UHFFFAOYSA-N
MW349.36 g/mol
LogP3.91
Rot. Bonds4

About [2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone

[2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (PubChem CID 167875007) has the molecular formula C18H18F3N3O and a molecular weight of 349.36 g/mol. Its IUPAC name is [2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
PubChem CID167875007
Molecular FormulaC18H18F3N3O
Molecular Weight349.36 g/mol
Exact Mass349.14
IUPAC Name[2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone
SMILESO=C(c1cnn(-c2ccc(C(F)(F)F)cc2)c1)N1CCC1CC1CC1
InChIInChI=1S/C18H18F3N3O/c19-18(20,21)14-3-5-15(6-4-14)24-11-13(10-22-24)17(25)23-8-7-16(23)9-12-1-2-12/h3-6,10-12,16H,1-2,7-9H2
InChIKeyDNCHFDMWSMNAKR-UHFFFAOYSA-N
XLogP3.91
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 66260903
N-[4-(hydroxymethyl)piperidin-3-yl]-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 167780990
(4-aminopiperidin-1-yl)-(1-phenylpyrazol-4-yl)methanone
CID 28742248
3-cyclopropyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 105107919
[2-(hydroxymethyl)pyrrolidin-1-yl]-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 67371292
[3-(chloromethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-4-yl)methanone
CID 63396082
(2R,3R)-1-[1-(4-bromophenyl)pyrazole-4-carbonyl]-2-methylpiperidine-3-carboxylic acid
CID 122115497
(2R,3R)-2-methyl-1-(1-phenylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122115093
1-phenyl-N-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 25468256
[1-(4-chlorophenyl)pyrazol-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545737
[1-(1-phenylpyrazole-4-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 119075063
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 99698437

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The IUPAC name of [2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone (CID 167875007) is [2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone.
What is the SMILES notation for [2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The canonical SMILES for [2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone is O=C(c1cnn(-c2ccc(C(F)(F)F)cc2)c1)N1CCC1CC1CC1.
What is the InChIKey of [2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
The InChIKey is DNCHFDMWSMNAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O/c19-18(20,21)14-3-5-15(6-4-14)24-11-13(10-22-24)17(25)23-8-7-16(23)9-12-1-2-12/h3-6,10-12,16H,1-2,7-9H2.
What are the key properties of [2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone?
[2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone has a molecular weight of 349.36 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylmethyl)azetidin-1-yl]-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 167875007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).