N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C15H14ClF3N4O2 — CID 118903369

IUPACN-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1ccc(OC2CNC2)cc1
InChIInChI=1S/C15H14ClF3N4O2/c1-23-12(11(16)13(22-23)15(17,18)19)14(24)21-8-2-4-9(5-3-8)25-10-6-20-7-10/h2-5,10,20H,6-7H2,1H3,(H,21,24)
InChIKeyADKQXTGSDMBSCA-UHFFFAOYSA-N
MW374.75 g/mol
LogP2.70
Rot. Bonds4

About N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118903369) 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-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118903369
Molecular FormulaC15H14ClF3N4O2
Molecular Weight374.75 g/mol
Exact Mass374.08
IUPAC NameN-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1ccc(OC2CNC2)cc1
InChIInChI=1S/C15H14ClF3N4O2/c1-23-12(11(16)13(22-23)15(17,18)19)14(24)21-8-2-4-9(5-3-8)25-10-6-20-7-10/h2-5,10,20H,6-7H2,1H3,(H,21,24)
InChIKeyADKQXTGSDMBSCA-UHFFFAOYSA-N
XLogP2.70
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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

US10023559, Example 17
CID 118903343
US10023559, Example 36
CID 118903502
US10023559, Example 40
CID 118903524
US10023559, Example 21
CID 118903535
US10023559, Example 25
CID 118903557
US10023559, Example 43
CID 118903633
US10023559, Example 24
CID 118903760
US10023559, Example 41
CID 118903525
US10023559, Example 33
CID 118903527
US10023559, Example 22
CID 118903534
US10023559, Example 13
CID 118903538
US10023559, Example 32
CID 118903626

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118903369) is N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is Cn1nc(C(F)(F)F)c(Cl)c1C(=O)Nc1ccc(OC2CNC2)cc1.
What is the InChIKey of N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ADKQXTGSDMBSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O2/c1-23-12(11(16)13(22-23)15(17,18)19)14(24)21-8-2-4-9(5-3-8)25-10-6-20-7-10/h2-5,10,20H,6-7H2,1H3,(H,21,24).
What are the key properties of N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 374.75 g/mol, XLogP of 2.70, 4 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-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118903369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).