5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide

C9H12F3N3O — CID 174578561

IUPAC5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESCCCCc1[nH]nc(C(F)(F)F)c1C(N)=O
InChIInChI=1S/C9H12F3N3O/c1-2-3-4-5-6(8(13)16)7(15-14-5)9(10,11)12/h2-4H2,1H3,(H2,13,16)(H,14,15)
InChIKeyIIDDYZIYJJTIAK-UHFFFAOYSA-N
MW235.21 g/mol
LogP1.87
Rot. Bonds4

About 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide

5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide (PubChem CID 174578561) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
PubChem CID174578561
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
SMILESCCCCc1[nH]nc(C(F)(F)F)c1C(N)=O
InChIInChI=1S/C9H12F3N3O/c1-2-3-4-5-6(8(13)16)7(15-14-5)9(10,11)12/h2-4H2,1H3,(H2,13,16)(H,14,15)
InChIKeyIIDDYZIYJJTIAK-UHFFFAOYSA-N
XLogP1.87
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 657436
3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 66672245
6,6-Dimethyl-3-(trifluoromethyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 44190463
4,5,6,7,8,9,10,11,12,13-decahydro-1H-cyclododeca[c]pyrazole-3-carbohydrazide
CID 854804
1-[5-methyl-3-(pentafluoroethyl)-1H-pyrazol-4-yl]ethanone
CID 919069
3-Difluoromethyl-6,6-dimethyl-1,5,6,7-tetrahydro-indazol-4-one
CID 44190349
5-(2-chloroethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 57146134
5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 67779088
2-(cyclopropanecarbonyl)-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-3-oxopropanenitrile
CID 67779335
1-cyclopropyl-3-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propane-1,3-dione
CID 67779533
3-(Trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-4(1H)-one
CID 83861318
5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
CID 88416690

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide (CID 174578561) is 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide is CCCCc1[nH]nc(C(F)(F)F)c1C(N)=O.
What is the InChIKey of 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
The InChIKey is IIDDYZIYJJTIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-2-3-4-5-6(8(13)16)7(15-14-5)9(10,11)12/h2-4H2,1H3,(H2,13,16)(H,14,15).
What are the key properties of 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide?
5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide has a molecular weight of 235.21 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 174578561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).