4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C12H15ClF3N3O2 — CID 4712815

IUPAC4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(NC(=O)c1c(Cl)c(C(F)(F)F)nn1C)C1CCCO1
InChIInChI=1S/C12H15ClF3N3O2/c1-6(7-4-3-5-21-7)17-11(20)9-8(13)10(12(14,15)16)18-19(9)2/h6-7H,3-5H2,1-2H3,(H,17,20)
InChIKeyMMOKRWJUTARUBA-UHFFFAOYSA-N
MW325.72 g/mol
LogP2.39
Rot. Bonds3

About 4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 4712815) has the molecular formula C12H15ClF3N3O2 and a molecular weight of 325.72 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID4712815
Molecular FormulaC12H15ClF3N3O2
Molecular Weight325.72 g/mol
Exact Mass325.08
IUPAC Name4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC(NC(=O)c1c(Cl)c(C(F)(F)F)nn1C)C1CCCO1
InChIInChI=1S/C12H15ClF3N3O2/c1-6(7-4-3-5-21-7)17-11(20)9-8(13)10(12(14,15)16)18-19(9)2/h6-7H,3-5H2,1-2H3,(H,17,20)
InChIKeyMMOKRWJUTARUBA-UHFFFAOYSA-N
XLogP2.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.72
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-1-methyl-N-[1-(tetrahydro-2-furanyl)ethyl]-1H-pyrazole-5-carboxamide
CID 6468313
4-chloro-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 70739636
4-chloro-N-cyclopentyl-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4768561
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(oxolan-2-ylmethyl)acetamide
CID 2871088
4-chloro-N-cyclopentyl-1-methyl-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 4768527
4-chloro-N-cyclohexyl-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 4769853
2-[4-chloro-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-N-(tetrahydrofuran-2-ylmethyl)acetamide
CID 4770454
4-chloro-1-methyl-N-[(3R)-pyrrolidin-3-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 74249066
4-chloro-1-methyl-N-[trans-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 118774838
4-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-1,3-dimethylpyrazole-5-carboxamide
CID 125175890
4-chloro-1,3-dimethyl-N-[2-[(3S)-oxolan-3-yl]ethyl]pyrazole-5-carboxamide
CID 126449052
[4-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl](morpholin-4-yl)methanone
CID 4767754

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 4712815) is 4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC(NC(=O)c1c(Cl)c(C(F)(F)F)nn1C)C1CCCO1.
What is the InChIKey of 4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MMOKRWJUTARUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N3O2/c1-6(7-4-3-5-21-7)17-11(20)9-8(13)10(12(14,15)16)18-19(9)2/h6-7H,3-5H2,1-2H3,(H,17,20).
What are the key properties of 4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 325.72 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[1-(oxolan-2-yl)ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 4712815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).