N-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide

C15H17ClFN3O — CID 141433348

IUPACN-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide
SMILESCC(C)c1ccc(Cl)cc1CNC(=O)c1cn(C)nc1F
InChIInChI=1S/C15H17ClFN3O/c1-9(2)12-5-4-11(16)6-10(12)7-18-15(21)13-8-20(3)19-14(13)17/h4-6,8-9H,7H2,1-3H3,(H,18,21)
InChIKeyGDRFWRBFMDWJPL-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.27
Rot. Bonds4

About N-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide

N-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide (PubChem CID 141433348) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is N-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide
PubChem CID141433348
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC NameN-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide
SMILESCC(C)c1ccc(Cl)cc1CNC(=O)c1cn(C)nc1F
InChIInChI=1S/C15H17ClFN3O/c1-9(2)12-5-4-11(16)6-10(12)7-18-15(21)13-8-20(3)19-14(13)17/h4-6,8-9H,7H2,1-3H3,(H,18,21)
InChIKeyGDRFWRBFMDWJPL-UHFFFAOYSA-N
XLogP3.27
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide (CID 141433348) is N-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide is CC(C)c1ccc(Cl)cc1CNC(=O)c1cn(C)nc1F.
What is the InChIKey of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide?
The InChIKey is GDRFWRBFMDWJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-9(2)12-5-4-11(16)6-10(12)7-18-15(21)13-8-20(3)19-14(13)17/h4-6,8-9H,7H2,1-3H3,(H,18,21).
What are the key properties of N-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide?
N-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide has a molecular weight of 309.77 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-propan-2-ylphenyl)methyl]-3-fluoro-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 141433348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).