1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine

C23H35F2N3 — CID 176921517

IUPAC1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine
SMILESCCCN(CCC(C)CC)c1cc(C(C)C)n(-c2ccc(C(C)(F)F)cc2)n1
InChIInChI=1S/C23H35F2N3/c1-7-14-27(15-13-18(5)8-2)22-16-21(17(3)4)28(26-22)20-11-9-19(10-12-20)23(6,24)25/h9-12,16-18H,7-8,13-15H2,1-6H3
InChIKeyAQXYYOPDXADSLX-UHFFFAOYSA-N
MW391.55 g/mol
LogP6.76
Rot. Bonds10

About 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine

1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine (PubChem CID 176921517) has the molecular formula C23H35F2N3 and a molecular weight of 391.55 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine
PubChem CID176921517
Molecular FormulaC23H35F2N3
Molecular Weight391.55 g/mol
Exact Mass391.28
IUPAC Name1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine
SMILESCCCN(CCC(C)CC)c1cc(C(C)C)n(-c2ccc(C(C)(F)F)cc2)n1
InChIInChI=1S/C23H35F2N3/c1-7-14-27(15-13-18(5)8-2)22-16-21(17(3)4)28(26-22)20-11-9-19(10-12-20)23(6,24)25/h9-12,16-18H,7-8,13-15H2,1-6H3
InChIKeyAQXYYOPDXADSLX-UHFFFAOYSA-N
XLogP6.76
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.55
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine?
The IUPAC name of 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine (CID 176921517) is 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine.
What is the SMILES notation for 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine?
The canonical SMILES for 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine is CCCN(CCC(C)CC)c1cc(C(C)C)n(-c2ccc(C(C)(F)F)cc2)n1.
What is the InChIKey of 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine?
The InChIKey is AQXYYOPDXADSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F2N3/c1-7-14-27(15-13-18(5)8-2)22-16-21(17(3)4)28(26-22)20-11-9-19(10-12-20)23(6,24)25/h9-12,16-18H,7-8,13-15H2,1-6H3.
What are the key properties of 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine?
1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine has a molecular weight of 391.55 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethyl)phenyl]-N-(3-methylpentyl)-5-propan-2-yl-N-propylpyrazol-3-amine is sourced from PubChem (CID 176921517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).