1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide

C14H16F2N4O — CID 64780213

IUPAC1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide
SMILESCCCNCc1cc(F)c(-n2ccc(C(N)=O)n2)c(F)c1
InChIInChI=1S/C14H16F2N4O/c1-2-4-18-8-9-6-10(15)13(11(16)7-9)20-5-3-12(19-20)14(17)21/h3,5-7,18H,2,4,8H2,1H3,(H2,17,21)
InChIKeyKCKNBWBMYNAHRE-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.75
Rot. Bonds6

About 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide

1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 64780213) has the molecular formula C14H16F2N4O and a molecular weight of 294.31 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide
PubChem CID64780213
Molecular FormulaC14H16F2N4O
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide
SMILESCCCNCc1cc(F)c(-n2ccc(C(N)=O)n2)c(F)c1
InChIInChI=1S/C14H16F2N4O/c1-2-4-18-8-9-6-10(15)13(11(16)7-9)20-5-3-12(19-20)14(17)21/h3,5-7,18H,2,4,8H2,1H3,(H2,17,21)
InChIKeyKCKNBWBMYNAHRE-UHFFFAOYSA-N
XLogP1.75
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide (CID 64780213) is 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide is CCCNCc1cc(F)c(-n2ccc(C(N)=O)n2)c(F)c1.
What is the InChIKey of 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is KCKNBWBMYNAHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O/c1-2-4-18-8-9-6-10(15)13(11(16)7-9)20-5-3-12(19-20)14(17)21/h3,5-7,18H,2,4,8H2,1H3,(H2,17,21).
What are the key properties of 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide?
1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 294.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-(propylaminomethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 64780213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).