1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide

C17H13F2N3O — CID 75387472

IUPAC1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide
SMILESC#CCN(CC#C)C(=O)c1cc(C)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C17H13F2N3O/c1-4-8-21(9-5-2)17(23)15-10-12(3)22(20-15)16-7-6-13(18)11-14(16)19/h1-2,6-7,10-11H,8-9H2,3H3
InChIKeyCHCGDEHBIUJUSK-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.17
Rot. Bonds4

About 1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide

1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide (PubChem CID 75387472) has the molecular formula C17H13F2N3O and a molecular weight of 313.31 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide
PubChem CID75387472
Molecular FormulaC17H13F2N3O
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide
SMILESC#CCN(CC#C)C(=O)c1cc(C)n(-c2ccc(F)cc2F)n1
InChIInChI=1S/C17H13F2N3O/c1-4-8-21(9-5-2)17(23)15-10-12(3)22(20-15)16-7-6-13(18)11-14(16)19/h1-2,6-7,10-11H,8-9H2,3H3
InChIKeyCHCGDEHBIUJUSK-UHFFFAOYSA-N
XLogP2.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-5-methylpyrazol-3-amine
CID 42692484
1-(2,4-difluorophenyl)-6-methyl-4-oxopyridazine-3-carbonyl chloride
CID 82421548
1-(2,5-difluorophenyl)-5-methylpyrazole-3-carboxylic acid
CID 105421480
N-ethyl-5-fluoro-2-methyl-N-prop-2-ynylbenzamide
CID 78971177
[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 75387303
1-(2,4-difluorophenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-5-methylpyrazole-3-carboxamide
CID 167870149
3-(aminomethyl)-1-(2,4-difluorophenyl)-6-methylpyridazin-4-one
CID 82421541
N-[6-(cyclopropanecarbonylamino)-3-pyridinyl]-1-(2,4-difluorophenyl)-5-methylpyrazole-3-carboxamide
CID 99625384
3-[[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 122093689
N-[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]thiophene-2-carboxamide
CID 42880596
N-[2-[(2,6-difluorobenzoyl)amino]ethyl]-1-(2,4-difluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 86942729
N-(3-cyclobutyl-1-methylpyrazol-5-yl)-1-(2,4-difluorophenyl)-5-methylpyrazole-3-carboxamide
CID 99632374

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide (CID 75387472) is 1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide is C#CCN(CC#C)C(=O)c1cc(C)n(-c2ccc(F)cc2F)n1.
What is the InChIKey of 1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide?
The InChIKey is CHCGDEHBIUJUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2N3O/c1-4-8-21(9-5-2)17(23)15-10-12(3)22(20-15)16-7-6-13(18)11-14(16)19/h1-2,6-7,10-11H,8-9H2,3H3.
What are the key properties of 1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide?
1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide has a molecular weight of 313.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-5-methyl-N,N-bis(prop-2-ynyl)pyrazole-3-carboxamide is sourced from PubChem (CID 75387472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).