4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole

C12H13ClF6N2 — CID 178109695

IUPAC4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole
SMILESCCC(CC(F)(F)F)n1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C12H13ClF6N2/c1-2-7(5-11(14,15)16)21-9(6-3-4-6)8(13)10(20-21)12(17,18)19/h6-7H,2-5H2,1H3
InChIKeyHFZGGAIZTXNBCV-UHFFFAOYSA-N
MW334.69 g/mol
LogP5.34
Rot. Bonds4

About 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole

4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole (PubChem CID 178109695) has the molecular formula C12H13ClF6N2 and a molecular weight of 334.69 g/mol. Its IUPAC name is 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole.

Molecular Properties

Compound Name4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole
PubChem CID178109695
Molecular FormulaC12H13ClF6N2
Molecular Weight334.69 g/mol
Exact Mass334.07
IUPAC Name4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole
SMILESCCC(CC(F)(F)F)n1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C12H13ClF6N2/c1-2-7(5-11(14,15)16)21-9(6-3-4-6)8(13)10(20-21)12(17,18)19/h6-7H,2-5H2,1H3
InChIKeyHFZGGAIZTXNBCV-UHFFFAOYSA-N
XLogP5.34
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.69
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 19619539
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 7018515
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 19619540
1-[3-[4-Chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-ethylthiourea
CID 2169111
[4-chloro-5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 7017083
5-Tert-butyl-4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole
CID 58157460
4-Chloro-5-methyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 59833740
3-(Azidomethyl)-4-chloro-1-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 59833760
4-Chloro-3-methyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 59833762
4-Chloro-5-ethyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 59833770
4-Chloro-3-ethyl-1-propan-2-yl-5-(trifluoromethyl)pyrazole
CID 59833776
4-Chloro-1-(cyclohexylmethyl)-3-methyl-5-(trifluoromethyl)pyrazole
CID 68264927

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole?
The IUPAC name of 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole (CID 178109695) is 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole.
What is the SMILES notation for 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole?
The canonical SMILES for 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole is CCC(CC(F)(F)F)n1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole?
The InChIKey is HFZGGAIZTXNBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF6N2/c1-2-7(5-11(14,15)16)21-9(6-3-4-6)8(13)10(20-21)12(17,18)19/h6-7H,2-5H2,1H3.
What are the key properties of 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole?
4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole has a molecular weight of 334.69 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1-(1,1,1-trifluoropentan-3-yl)pyrazole is sourced from PubChem (CID 178109695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).