[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid

C6H6F3N3O2 — CID 91480610

IUPAC[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid
SMILESCn1nc(C(F)(F)F)cc1NC(=O)O
InChIInChI=1S/C6H6F3N3O2/c1-12-4(10-5(13)14)2-3(11-12)6(7,8)9/h2,10H,1H3,(H,13,14)
InChIKeyLWZBUPQYOAJZLX-UHFFFAOYSA-N
MW209.13 g/mol
LogP1.53
Rot. Bonds1

About [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid

[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid (PubChem CID 91480610) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid.

Molecular Properties

Compound Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid
PubChem CID91480610
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid
SMILESCn1nc(C(F)(F)F)cc1NC(=O)O
InChIInChI=1S/C6H6F3N3O2/c1-12-4(10-5(13)14)2-3(11-12)6(7,8)9/h2,10H,1H3,(H,13,14)
InChIKeyLWZBUPQYOAJZLX-UHFFFAOYSA-N
XLogP1.53
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-dimethyl-1H-pyrazol-5-yl)-N'-methylurea
CID 2818773
1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
CID 19623303
2,2,2-trifluoroethyl N-(1,5-dimethyl-1H-pyrazol-3-yl)carbamate
CID 129912647
N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-N'-(2,2,2-trifluoroethyl)urea
CID 118792560
3-(difluoromethyl)-1-methyl-1H-pyrazol-5-amine
CID 50896494
N-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]acetamide
CID 59492320
prop-1-en-2-yl N-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]carbamate
CID 66728821
[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid
CID 66876319
[1-(Cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid
CID 67496788
methyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid
CID 67496988
Methyl-[1-pentyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid
CID 68299542
[1-Amino-3-(trifluoromethyl)pyrazol-5-yl]-methylcarbamic acid
CID 68786438

Frequently Asked Questions

What is the IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid?
The IUPAC name of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid (CID 91480610) is [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid.
What is the SMILES notation for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid?
The canonical SMILES for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid is Cn1nc(C(F)(F)F)cc1NC(=O)O.
What is the InChIKey of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid?
The InChIKey is LWZBUPQYOAJZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-12-4(10-5(13)14)2-3(11-12)6(7,8)9/h2,10H,1H3,(H,13,14).
What are the key properties of [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid?
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid has a molecular weight of 209.13 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamic acid is sourced from PubChem (CID 91480610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).