N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

C15H14ClF3N4O2 — CID 118903535

IUPACN-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(OC2CNC2)cc1)c1nn(CC(F)(F)F)cc1Cl
InChIInChI=1S/C15H14ClF3N4O2/c16-12-7-23(8-15(17,18)19)22-13(12)14(24)21-9-1-3-10(4-2-9)25-11-5-20-6-11/h1-4,7,11,20H,5-6,8H2,(H,21,24)
InChIKeyUDMBTILDOKJOCR-UHFFFAOYSA-N
MW374.75 g/mol
LogP2.70
Rot. Bonds5

About N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (PubChem CID 118903535) has the molecular formula C15H14ClF3N4O2 and a molecular weight of 374.75 g/mol. Its IUPAC name is N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
PubChem CID118903535
Molecular FormulaC15H14ClF3N4O2
Molecular Weight374.75 g/mol
Exact Mass374.08
IUPAC NameN-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(OC2CNC2)cc1)c1nn(CC(F)(F)F)cc1Cl
InChIInChI=1S/C15H14ClF3N4O2/c16-12-7-23(8-15(17,18)19)22-13(12)14(24)21-9-1-3-10(4-2-9)25-11-5-20-6-11/h1-4,7,11,20H,5-6,8H2,(H,21,24)
InChIKeyUDMBTILDOKJOCR-UHFFFAOYSA-N
XLogP2.70
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethyl-1H-pyrazole-3-carboxamide
CID 5296270
4-chloro-2-ethyl-N-(2-methoxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 831843
US10023559, Example 17
CID 118903343
N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 118903369
US10023559, Example 40
CID 118903524
US10023559, Example 43
CID 118903633
US10023559, Example 24
CID 118903760
(4-Chloro-2-methylpyrazol-3-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6469727
US10023559, Example 41
CID 118903525
US10023559, Example 22
CID 118903534
(4-Chloro-2-methyl-3-pyrazolyl)-[4-(2-ethoxyphenyl)-1-piperazinyl]methanone
CID 6464877
1-ethyl-N-(2-(4-fluorophenoxy)ethyl)-1H-pyrazole-5-carboxamide
CID 45550307

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (CID 118903535) is N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is O=C(Nc1ccc(OC2CNC2)cc1)c1nn(CC(F)(F)F)cc1Cl.
What is the InChIKey of N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The InChIKey is UDMBTILDOKJOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O2/c16-12-7-23(8-15(17,18)19)22-13(12)14(24)21-9-1-3-10(4-2-9)25-11-5-20-6-11/h1-4,7,11,20H,5-6,8H2,(H,21,24).
What are the key properties of N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide has a molecular weight of 374.75 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 118903535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).