N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide

C7H9F3N4O — CID 79529533

IUPACN-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide
SMILESC1=NNC(=C1CNC(=O)CC(F)(F)F)N
InChIInChI=1S/C7H9F3N4O/c8-7(9,10)1-5(15)12-2-4-3-13-14-6(4)11/h3H,1-2H2,(H,12,15)(H3,11,13,14)
InChIKeyYRKUYGPBWUMFPO-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.60
Rot. Bonds3

About N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide

N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide (PubChem CID 79529533) has the molecular formula C7H9F3N4O and a molecular weight of 222.17 g/mol. Its IUPAC name is N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide
PubChem CID79529533
Molecular FormulaC7H9F3N4O
Molecular Weight222.17 g/mol
Exact Mass222.07
IUPAC NameN-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide
SMILESC1=NNC(=C1CNC(=O)CC(F)(F)F)N
InChIInChI=1S/C7H9F3N4O/c8-7(9,10)1-5(15)12-2-4-3-13-14-6(4)11/h3H,1-2H2,(H,12,15)(H3,11,13,14)
InChIKeyYRKUYGPBWUMFPO-UHFFFAOYSA-N
XLogP0.60
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity233

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide (CID 79529533) is N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide is C1=NNC(=C1CNC(=O)CC(F)(F)F)N.
What is the InChIKey of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide?
The InChIKey is YRKUYGPBWUMFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O/c8-7(9,10)1-5(15)12-2-4-3-13-14-6(4)11/h3H,1-2H2,(H,12,15)(H3,11,13,14).
What are the key properties of N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide?
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide has a molecular weight of 222.17 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-amino-1H-pyrazol-4-yl)methyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 79529533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).