2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one

C14H14ClF3N4O — CID 4768571

IUPAC2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(C(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C2CC2)c1
InChIInChI=1S/C14H14ClF3N4O/c1-7-5-19-21(6-7)13(23)8(2)22-11(9-3-4-9)10(15)12(20-22)14(16,17)18/h5-6,8-9H,3-4H2,1-2H3
InChIKeyBGKXQXLJPQVVAG-UHFFFAOYSA-N
MW346.74 g/mol
LogP3.84
Rot. Bonds3

About 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one (PubChem CID 4768571) has the molecular formula C14H14ClF3N4O and a molecular weight of 346.74 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one
PubChem CID4768571
Molecular FormulaC14H14ClF3N4O
Molecular Weight346.74 g/mol
Exact Mass346.08
IUPAC Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one
SMILESCc1cnn(C(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C2CC2)c1
InChIInChI=1S/C14H14ClF3N4O/c1-7-5-19-21(6-7)13(23)8(2)22-11(9-3-4-9)10(15)12(20-22)14(16,17)18/h5-6,8-9H,3-4H2,1-2H3
InChIKeyBGKXQXLJPQVVAG-UHFFFAOYSA-N
XLogP3.84
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.74
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-methyl-1H-pyrazol-5-yl)methyl]propanamide
CID 4770840
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]acetamide
CID 843910
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4769562
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4770455
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-{4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}ethanone
CID 4770724
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4770780
2-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylacetamide
CID 4771328
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide
CID 4082705
5-cyclopropyl-1-[2-oxo-2-(1H-pyrazol-1-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 4767898
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-1-(1H-pyrazol-1-yl)ethanone
CID 4768134
4-chloro-5-cyclopropyl-1-[3-oxo-3-(1H-pyrazol-1-yl)propyl]-3-(trifluoromethyl)-1H-pyrazole
CID 4768484
4-chloro-5-cyclopropyl-1-[1-methyl-2-oxo-2-(1H-pyrazol-1-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 4769344

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one?
The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one (CID 4768571) is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one.
What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one?
The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one is Cc1cnn(C(=O)C(C)n2nc(C(F)(F)F)c(Cl)c2C2CC2)c1.
What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one?
The InChIKey is BGKXQXLJPQVVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF3N4O/c1-7-5-19-21(6-7)13(23)8(2)22-11(9-3-4-9)10(15)12(20-22)14(16,17)18/h5-6,8-9H,3-4H2,1-2H3.
What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one?
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one has a molecular weight of 346.74 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(4-methylpyrazol-1-yl)propan-1-one is sourced from PubChem (CID 4768571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).