N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide

C20H15ClFN3O — CID 90548545

IUPACN-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C20H15ClFN3O/c1-25-19(13-18(24-25)15-7-9-17(22)10-8-15)20(26)23-11-3-5-14-4-2-6-16(21)12-14/h2,4,6-10,12-13H,11H2,1H3,(H,23,26)
InChIKeyDZAZJSZSQJPCRF-UHFFFAOYSA-N
MW367.81 g/mol
LogP3.66
Rot. Bonds3

About N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide

N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 90548545) has the molecular formula C20H15ClFN3O and a molecular weight of 367.81 g/mol. Its IUPAC name is N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
PubChem CID90548545
Molecular FormulaC20H15ClFN3O
Molecular Weight367.81 g/mol
Exact Mass367.09
IUPAC NameN-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCn1nc(-c2ccc(F)cc2)cc1C(=O)NCC#Cc1cccc(Cl)c1
InChIInChI=1S/C20H15ClFN3O/c1-25-19(13-18(24-25)15-7-9-17(22)10-8-15)20(26)23-11-3-5-14-4-2-6-16(21)12-14/h2,4,6-10,12-13H,11H2,1H3,(H,23,26)
InChIKeyDZAZJSZSQJPCRF-UHFFFAOYSA-N
XLogP3.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.81
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]ethanone
CID 134085993
2-[[1-(3-chlorophenyl)-3-(4-fluorophenyl)pyrazole-5-carbonyl]amino]ethyl-dimethylazanium
CID 7231781
3-(4-fluorophenyl)-1-methylpyrazole-5-carbonyl chloride
CID 83381357
1-(3-chlorophenyl)-3-(4-fluorophenyl)-N-(2-methoxyethyl)pyrazole-5-carboxamide
CID 3945294
3-(4-fluorophenyl)-1-methyl-N-(thiophen-2-ylmethyl)pyrazole-5-carboxamide
CID 121083917
3-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548409
2-bromo-N-[3-(3-chlorophenyl)prop-2-ynyl]benzamide
CID 90548408
3-(4-fluorophenyl)-1-methyl-N-(pyridin-3-ylmethyl)pyrazole-5-carboxamide
CID 42758604
3-(2-methoxyphenyl)-N-[3-(2-methoxyphenyl)prop-2-ynyl]-1-methylpyrazole-5-carboxamide
CID 90549371
N-[(2R)-2-(2-chlorophenyl)-2-methoxyethyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 99876147
3-(4-fluorophenyl)-1-methyl-N-[2-(2-oxopyrimidin-1-yl)ethyl]pyrazole-5-carboxamide
CID 131703935
N-butan-2-yl-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 42758555

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (CID 90548545) is N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC#Cc1cccc(Cl)c1.
What is the InChIKey of N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is DZAZJSZSQJPCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O/c1-25-19(13-18(24-25)15-7-9-17(22)10-8-15)20(26)23-11-3-5-14-4-2-6-16(21)12-14/h2,4,6-10,12-13H,11H2,1H3,(H,23,26).
What are the key properties of N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 367.81 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chlorophenyl)prop-2-ynyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 90548545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).