1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid

C16H13F3N4O2 — CID 167840125

IUPAC1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(N2CC(C(=O)O)C2)c(C#N)c1
InChIInChI=1S/C16H13F3N4O2/c1-22-13(5-14(21-22)16(17,18)19)9-2-3-12(10(4-9)6-20)23-7-11(8-23)15(24)25/h2-5,11H,7-8H2,1H3,(H,24,25)
InChIKeyRGTPFZXTWKJBKU-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.50
Rot. Bonds3

About 1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid

1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid (PubChem CID 167840125) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid
PubChem CID167840125
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(N2CC(C(=O)O)C2)c(C#N)c1
InChIInChI=1S/C16H13F3N4O2/c1-22-13(5-14(21-22)16(17,18)19)9-2-3-12(10(4-9)6-20)23-7-11(8-23)15(24)25/h2-5,11H,7-8H2,1H3,(H,24,25)
InChIKeyRGTPFZXTWKJBKU-UHFFFAOYSA-N
XLogP2.50
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-cyano-4-(2-methyltriazol-4-yl)phenyl]azetidine-3-carboxylic acid
CID 167744316
1-(4-bromo-2-cyanophenyl)azetidine-3-carboxylic acid
CID 112694685
4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyrrolidin-1-ylpyridine
CID 166275105
3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114063406
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648
1-[4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]-3-[(3S)-pyrrolidin-3-yl]urea
CID 126440780
ethane;1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-2-one
CID 178058226
4-(aminomethyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-phthalazin-1-one
CID 166175843
5-chloro-4-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 71716802
2-chloro-N-[2-methoxy-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]benzamide
CID 67468607
2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
CID 4036144
N-[4-chloro-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]cyclopropanecarboxamide
CID 139759857

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid (CID 167840125) is 1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid is Cn1nc(C(F)(F)F)cc1-c1ccc(N2CC(C(=O)O)C2)c(C#N)c1.
What is the InChIKey of 1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid?
The InChIKey is RGTPFZXTWKJBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c1-22-13(5-14(21-22)16(17,18)19)9-2-3-12(10(4-9)6-20)23-7-11(8-23)15(24)25/h2-5,11H,7-8H2,1H3,(H,24,25).
What are the key properties of 1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid?
1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid has a molecular weight of 350.30 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyano-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 167840125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).