1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole

C16H14ClF3N4 — CID 67402239

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole
SMILESCCc1nccn1Cc1ccn(-c2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C16H14ClF3N4/c1-2-15-21-6-8-23(15)10-12-5-7-24(22-12)14-4-3-11(9-13(14)17)16(18,19)20/h3-9H,2,10H2,1H3
InChIKeyPEVFBXJWHILALQ-UHFFFAOYSA-N
MW354.76 g/mol
LogP4.35
Rot. Bonds4

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole (PubChem CID 67402239) has the molecular formula C16H14ClF3N4 and a molecular weight of 354.76 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole
PubChem CID67402239
Molecular FormulaC16H14ClF3N4
Molecular Weight354.76 g/mol
Exact Mass354.09
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole
SMILESCCc1nccn1Cc1ccn(-c2ccc(C(F)(F)F)cc2Cl)n1
InChIInChI=1S/C16H14ClF3N4/c1-2-15-21-6-8-23(15)10-12-5-7-24(22-12)14-4-3-11(9-13(14)17)16(18,19)20/h3-9H,2,10H2,1H3
InChIKeyPEVFBXJWHILALQ-UHFFFAOYSA-N
XLogP4.35
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.76
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole (CID 67402239) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole is CCc1nccn1Cc1ccn(-c2ccc(C(F)(F)F)cc2Cl)n1.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole?
The InChIKey is PEVFBXJWHILALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N4/c1-2-15-21-6-8-23(15)10-12-5-7-24(22-12)14-4-3-11(9-13(14)17)16(18,19)20/h3-9H,2,10H2,1H3.
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole?
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole has a molecular weight of 354.76 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[(2-ethylimidazol-1-yl)methyl]pyrazole is sourced from PubChem (CID 67402239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).