N-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide

C9H12F3N3O2 — CID 166513397

IUPACN-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide
SMILESCC(C)Oc1nn(CC(F)(F)F)cc1NC=O
InChIInChI=1S/C9H12F3N3O2/c1-6(2)17-8-7(13-5-16)3-15(14-8)4-9(10,11)12/h3,5-6H,4H2,1-2H3,(H,13,16)
InChIKeyWZXDGLCAEQAWSW-UHFFFAOYSA-N
MW251.21 g/mol
LogP1.80
Rot. Bonds5

About N-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide

N-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide (PubChem CID 166513397) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is N-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide.

Molecular Properties

Compound NameN-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide
PubChem CID166513397
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC NameN-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide
SMILESCC(C)Oc1nn(CC(F)(F)F)cc1NC=O
InChIInChI=1S/C9H12F3N3O2/c1-6(2)17-8-7(13-5-16)3-15(14-8)4-9(10,11)12/h3,5-6H,4H2,1-2H3,(H,13,16)
InChIKeyWZXDGLCAEQAWSW-UHFFFAOYSA-N
XLogP1.80
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide?
The IUPAC name of N-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide (CID 166513397) is N-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide.
What is the SMILES notation for N-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide?
The canonical SMILES for N-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide is CC(C)Oc1nn(CC(F)(F)F)cc1NC=O.
What is the InChIKey of N-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide?
The InChIKey is WZXDGLCAEQAWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-6(2)17-8-7(13-5-16)3-15(14-8)4-9(10,11)12/h3,5-6H,4H2,1-2H3,(H,13,16).
What are the key properties of N-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide?
N-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide has a molecular weight of 251.21 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-propan-2-yloxy-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]formamide is sourced from PubChem (CID 166513397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).