1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide

C19H25F2N4O+ — CID 4748332

IUPAC1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1nn(C(F)F)c(C)c1C(=O)Nc1ccc(C[NH+]2CCCCC2)cc1
InChIInChI=1S/C19H24F2N4O/c1-13-17(14(2)25(23-13)19(20)21)18(26)22-16-8-6-15(7-9-16)12-24-10-4-3-5-11-24/h6-9,19H,3-5,10-12H2,1-2H3,(H,22,26)/p+1
InChIKeyDCZLGDHVIKPDBL-UHFFFAOYSA-O
MW363.43 g/mol
LogP2.72
Rot. Bonds5

About 1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide

1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide (PubChem CID 4748332) has the molecular formula C19H25F2N4O+ and a molecular weight of 363.43 g/mol. Its IUPAC name is 1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide
PubChem CID4748332
Molecular FormulaC19H25F2N4O+
Molecular Weight363.43 g/mol
Exact Mass363.20
IUPAC Name1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide
SMILESCc1nn(C(F)F)c(C)c1C(=O)Nc1ccc(C[NH+]2CCCCC2)cc1
InChIInChI=1S/C19H24F2N4O/c1-13-17(14(2)25(23-13)19(20)21)18(26)22-16-8-6-15(7-9-16)12-24-10-4-3-5-11-24/h6-9,19H,3-5,10-12H2,1-2H3,(H,22,26)/p+1
InChIKeyDCZLGDHVIKPDBL-UHFFFAOYSA-O
XLogP2.72
TPSA51.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ylmethyl)phenyl]pyrazole-4-carboxamide
CID 998612
N-(4-ethylphenyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 19281528
N-[4-(aminomethyl)phenyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742269
3,4,5-triethoxy-N-[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]benzamide
CID 7375733
cyclooctyl-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]azanium
CID 8559059
1-benzyl-3,5-dimethyl-N-(4-methylsulfanylphenyl)pyrazole-4-carboxamide
CID 9179547
N-(4-methoxyphenyl)-3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 9042194
1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 19281566
3,5-dimethyl-1-phenyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 9142977
N-[4-(difluoromethoxy)phenyl]-4-(morpholin-4-ium-4-ylmethyl)benzamide
CID 9046550
methyl 4-[[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]benzoate
CID 9068802
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide (CID 4748332) is 1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide is Cc1nn(C(F)F)c(C)c1C(=O)Nc1ccc(C[NH+]2CCCCC2)cc1.
What is the InChIKey of 1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide?
The InChIKey is DCZLGDHVIKPDBL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24F2N4O/c1-13-17(14(2)25(23-13)19(20)21)18(26)22-16-8-6-15(7-9-16)12-24-10-4-3-5-11-24/h6-9,19H,3-5,10-12H2,1-2H3,(H,22,26)/p+1.
What are the key properties of 1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide?
1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide has a molecular weight of 363.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3,5-dimethyl-N-[4-(piperidin-1-ium-1-ylmethyl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 4748332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).