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

C6H6F3N3O2 — CID 67496988

IUPACmethyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid
SMILESCN(C(=O)O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C6H6F3N3O2/c1-12(5(13)14)4-2-3(10-11-4)6(7,8)9/h2H,1H3,(H,10,11)(H,13,14)
InChIKeySRSWUENXNMNEJY-UHFFFAOYSA-N
MW209.13 g/mol
LogP1.54
Rot. Bonds1

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

methyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid (PubChem CID 67496988) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is methyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid.

Molecular Properties

Compound Namemethyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid
PubChem CID67496988
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Namemethyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid
SMILESCN(C(=O)O)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C6H6F3N3O2/c1-12(5(13)14)4-2-3(10-11-4)6(7,8)9/h2H,1H3,(H,10,11)(H,13,14)
InChIKeySRSWUENXNMNEJY-UHFFFAOYSA-N
XLogP1.54
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid?
The IUPAC name of methyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid (CID 67496988) is methyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid.
What is the SMILES notation for methyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid?
The canonical SMILES for methyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid is CN(C(=O)O)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of methyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid?
The InChIKey is SRSWUENXNMNEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c1-12(5(13)14)4-2-3(10-11-4)6(7,8)9/h2H,1H3,(H,10,11)(H,13,14).
What are the key properties of methyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid?
methyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid has a molecular weight of 209.13 g/mol, XLogP of 1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamic acid is sourced from PubChem (CID 67496988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).