[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid

C6H6F3N3O2 — CID 135346773

IUPAC[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)4-3(2-11-12-4)1-10-5(13)14/h2,10H,1H2,(H,11,12)(H,13,14)
InChIKeyRDHFEDAYHHHDBF-UHFFFAOYSA-N
MW209.13 g/mol
LogP1.20
Rot. Bonds2

About [5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid

[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid (PubChem CID 135346773) has the molecular formula C6H6F3N3O2 and a molecular weight of 209.13 g/mol. Its IUPAC name is [5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid
PubChem CID135346773
Molecular FormulaC6H6F3N3O2
Molecular Weight209.13 g/mol
Exact Mass209.04
IUPAC Name[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid
SMILESO=C(O)NCc1cn[nH]c1C(F)(F)F
InChIInChI=1S/C6H6F3N3O2/c7-6(8,9)4-3(2-11-12-4)1-10-5(13)14/h2,10H,1H2,(H,11,12)(H,13,14)
InChIKeyRDHFEDAYHHHDBF-UHFFFAOYSA-N
XLogP1.20
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid?
The IUPAC name of [5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid (CID 135346773) is [5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid.
What is the SMILES notation for [5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid?
The canonical SMILES for [5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid is O=C(O)NCc1cn[nH]c1C(F)(F)F.
What is the InChIKey of [5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid?
The InChIKey is RDHFEDAYHHHDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O2/c7-6(8,9)4-3(2-11-12-4)1-10-5(13)14/h2,10H,1H2,(H,11,12)(H,13,14).
What are the key properties of [5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid?
[5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid has a molecular weight of 209.13 g/mol, XLogP of 1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(trifluoromethyl)-1H-pyrazol-4-yl]methylcarbamic acid is sourced from PubChem (CID 135346773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).