1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole

C15H12F2N2 — CID 172909545

IUPAC1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole
SMILESC#Cc1cc(F)c(F)cc1-c1cnn(CC2CC2)c1
InChIInChI=1S/C15H12F2N2/c1-2-11-5-14(16)15(17)6-13(11)12-7-18-19(9-12)8-10-3-4-10/h1,5-7,9-10H,3-4,8H2
InChIKeyCIHOFDJJGINWJM-UHFFFAOYSA-N
MW258.27 g/mol
LogP3.22
Rot. Bonds3

About 1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole

1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole (PubChem CID 172909545) has the molecular formula C15H12F2N2 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole
PubChem CID172909545
Molecular FormulaC15H12F2N2
Molecular Weight258.27 g/mol
Exact Mass258.10
IUPAC Name1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole
SMILESC#Cc1cc(F)c(F)cc1-c1cnn(CC2CC2)c1
InChIInChI=1S/C15H12F2N2/c1-2-11-5-14(16)15(17)6-13(11)12-7-18-19(9-12)8-10-3-4-10/h1,5-7,9-10H,3-4,8H2
InChIKeyCIHOFDJJGINWJM-UHFFFAOYSA-N
XLogP3.22
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-fluoroaniline
CID 171921734
2-[1-(cyclopropylmethyl)pyrazol-4-yl]-4-(trifluoromethyl)benzonitrile
CID 172915485
tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate
CID 172909538
[4-[1-(cyclohexylmethyl)pyrazol-4-yl]-2-fluoro-5-methylphenyl]methanol
CID 171906146
[2-fluoro-5-methyl-4-[1-(oxan-4-ylmethyl)pyrazol-4-yl]phenyl]methanol
CID 171906147
2-[1-(cyclohexylmethyl)pyrazol-4-yl]-4-methylbenzonitrile
CID 172915473
2,6-dichloro-4-[1-(cyclopropylmethyl)pyrazol-4-yl]pyridine
CID 163201424
1-(azetidin-3-ylmethyl)-4-(2-fluorophenyl)pyrazole
CID 84794344
3-[1-(cyclopentylmethyl)pyrazol-4-yl]-5-fluorobenzonitrile
CID 172990845
3-bromo-5-[1-(cyclopropylmethyl)pyrazol-4-yl]benzonitrile
CID 172990860
4-[1-(cyclopropylmethyl)pyrazol-4-yl]benzoic acid
CID 122555883
2-[4-[1-(cyclopropylmethyl)pyrazol-4-yl]phenyl]ethanol
CID 166637809

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole?
The IUPAC name of 1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole (CID 172909545) is 1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole.
What is the SMILES notation for 1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole?
The canonical SMILES for 1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole is C#Cc1cc(F)c(F)cc1-c1cnn(CC2CC2)c1.
What is the InChIKey of 1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole?
The InChIKey is CIHOFDJJGINWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2/c1-2-11-5-14(16)15(17)6-13(11)12-7-18-19(9-12)8-10-3-4-10/h1,5-7,9-10H,3-4,8H2.
What are the key properties of 1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole?
1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole has a molecular weight of 258.27 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-4-(2-ethynyl-4,5-difluorophenyl)pyrazole is sourced from PubChem (CID 172909545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).