[4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone

C20H21F2N5O — CID 122561645

IUPAC[4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone
SMILESCc1cc(C)n(C2CN(C(=O)c3ccc(-c4cn(C(F)F)nc4C)cc3)C2)n1
InChIInChI=1S/C20H21F2N5O/c1-12-8-13(2)27(23-12)17-9-25(10-17)19(28)16-6-4-15(5-7-16)18-11-26(20(21)22)24-14(18)3/h4-8,11,17,20H,9-10H2,1-3H3
InChIKeyYPORGZMBJNJJQM-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.76
Rot. Bonds4

About [4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone

[4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone (PubChem CID 122561645) has the molecular formula C20H21F2N5O and a molecular weight of 385.42 g/mol. Its IUPAC name is [4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone
PubChem CID122561645
Molecular FormulaC20H21F2N5O
Molecular Weight385.42 g/mol
Exact Mass385.17
IUPAC Name[4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone
SMILESCc1cc(C)n(C2CN(C(=O)c3ccc(-c4cn(C(F)F)nc4C)cc3)C2)n1
InChIInChI=1S/C20H21F2N5O/c1-12-8-13(2)27(23-12)17-9-25(10-17)19(28)16-6-4-15(5-7-16)18-11-26(20(21)22)24-14(18)3/h4-8,11,17,20H,9-10H2,1-3H3
InChIKeyYPORGZMBJNJJQM-UHFFFAOYSA-N
XLogP3.76
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-pyridin-4-ylmethanone
CID 91788675
1-[6-[3-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]phenyl]-3-pyridinyl]ethanone
CID 122569399
5-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 95347958
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 72877286
[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-[3-[3-(methoxymethyl)-5-methyl-1H-pyrazol-4-yl]phenyl]methanone
CID 122560476
1-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 72895809
[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-(2-methyl-1-benzothiophen-3-yl)methanone
CID 154816969
1,3-benzodioxol-5-yl-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95338015
[(3S)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(2-propan-2-yl-1,3-benzoxazol-5-yl)methanone
CID 97270049
[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 50969651
[6-(cyclopropylamino)-3-pyridinyl]-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidin-1-yl]methanone
CID 95344948
1-[4-(3-methyl-1-propan-2-ylpyrazol-4-yl)phenyl]propan-1-one
CID 66023102

Frequently Asked Questions

What is the IUPAC name of [4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone?
The IUPAC name of [4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone (CID 122561645) is [4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone.
What is the SMILES notation for [4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone?
The canonical SMILES for [4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone is Cc1cc(C)n(C2CN(C(=O)c3ccc(-c4cn(C(F)F)nc4C)cc3)C2)n1.
What is the InChIKey of [4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone?
The InChIKey is YPORGZMBJNJJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N5O/c1-12-8-13(2)27(23-12)17-9-25(10-17)19(28)16-6-4-15(5-7-16)18-11-26(20(21)22)24-14(18)3/h4-8,11,17,20H,9-10H2,1-3H3.
What are the key properties of [4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone?
[4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone has a molecular weight of 385.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]phenyl]-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 122561645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).