4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

C12H19F3N4O2 — CID 132586526

IUPAC4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESCC(C)OCCCNC(=O)c1nn(CC(F)(F)F)cc1N
InChIInChI=1S/C12H19F3N4O2/c1-8(2)21-5-3-4-17-11(20)10-9(16)6-19(18-10)7-12(13,14)15/h6,8H,3-5,7,16H2,1-2H3,(H,17,20)
InChIKeyMXPWDGWTRLTQPX-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.57
Rot. Bonds7

About 4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide

4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (PubChem CID 132586526) has the molecular formula C12H19F3N4O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is 4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
PubChem CID132586526
Molecular FormulaC12H19F3N4O2
Molecular Weight308.30 g/mol
Exact Mass308.15
IUPAC Name4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
SMILESCC(C)OCCCNC(=O)c1nn(CC(F)(F)F)cc1N
InChIInChI=1S/C12H19F3N4O2/c1-8(2)21-5-3-4-17-11(20)10-9(16)6-19(18-10)7-12(13,14)15/h6,8H,3-5,7,16H2,1-2H3,(H,17,20)
InChIKeyMXPWDGWTRLTQPX-UHFFFAOYSA-N
XLogP1.57
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide (CID 132586526) is 4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is CC(C)OCCCNC(=O)c1nn(CC(F)(F)F)cc1N.
What is the InChIKey of 4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
The InChIKey is MXPWDGWTRLTQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2/c1-8(2)21-5-3-4-17-11(20)10-9(16)6-19(18-10)7-12(13,14)15/h6,8H,3-5,7,16H2,1-2H3,(H,17,20).
What are the key properties of 4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide?
4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide has a molecular weight of 308.30 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-propan-2-yloxypropyl)-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 132586526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).