N-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

C15H14ClF3N4O2 — CID 118903240

IUPACN-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc(OC2CNC2)cc1)c1[nH]ncc1C(Cl)C(F)(F)F
InChIInChI=1S/C15H14ClF3N4O2/c16-13(15(17,18)19)11-7-21-23-12(11)14(24)22-8-1-3-9(4-2-8)25-10-5-20-6-10/h1-4,7,10,13,20H,5-6H2,(H,21,23)(H,22,24)
InChIKeyDYEWIKDHXXKFEV-UHFFFAOYSA-N
MW374.75 g/mol
LogP2.85
Rot. Bonds5

About N-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide

N-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide (PubChem CID 118903240) 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-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
PubChem CID118903240
Molecular FormulaC15H14ClF3N4O2
Molecular Weight374.75 g/mol
Exact Mass374.08
IUPAC NameN-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ccc(OC2CNC2)cc1)c1[nH]ncc1C(Cl)C(F)(F)F
InChIInChI=1S/C15H14ClF3N4O2/c16-13(15(17,18)19)11-7-21-23-12(11)14(24)22-8-1-3-9(4-2-8)25-10-5-20-6-10/h1-4,7,10,13,20H,5-6H2,(H,21,23)(H,22,24)
InChIKeyDYEWIKDHXXKFEV-UHFFFAOYSA-N
XLogP2.85
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.75
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azetidin-3-yloxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 118903760
N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 118903633
4-iodo-N-[4-(trifluoromethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 19479801
[[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate
CID 156785712
N-[4-(azetidin-3-yloxy)phenyl]-5-ethyl-4-methyl-1H-pyrazole-3-carboxamide
CID 118903664
N-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]acetamide
CID 86322818
N-(4-piperidin-4-yloxyphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 172895263
5-(azetidin-3-yloxy)-1H-indazole
CID 84661998
azetidin-3-yl N-[4-(trifluoromethyl)phenyl]carbamate
CID 79338363
3-(4-propan-2-yloxyphenoxy)azetidine
CID 138962087
3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one
CID 145023068
5-(difluoromethyl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1H-pyrazole-3-carboxamide;formic acid
CID 154912795

Frequently Asked Questions

What is the IUPAC name of N-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide (CID 118903240) is N-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide is O=C(Nc1ccc(OC2CNC2)cc1)c1[nH]ncc1C(Cl)C(F)(F)F.
What is the InChIKey of N-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
The InChIKey is DYEWIKDHXXKFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N4O2/c16-13(15(17,18)19)11-7-21-23-12(11)14(24)22-8-1-3-9(4-2-8)25-10-5-20-6-10/h1-4,7,10,13,20H,5-6H2,(H,21,23)(H,22,24).
What are the key properties of N-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide?
N-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide has a molecular weight of 374.75 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 118903240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).