1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide

C21H21ClFN3O2 — CID 35095980

IUPAC1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCOc1cccc(F)c1
InChIInChI=1S/C21H21ClFN3O2/c1-14-20(15(2)26(25-14)13-16-6-3-4-9-19(16)22)21(27)24-10-11-28-18-8-5-7-17(23)12-18/h3-9,12H,10-11,13H2,1-2H3,(H,24,27)
InChIKeyQYDKTPHXHPQHGH-UHFFFAOYSA-N
MW401.87 g/mol
LogP4.15
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 35095980) has the molecular formula C21H21ClFN3O2 and a molecular weight of 401.87 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide
PubChem CID35095980
Molecular FormulaC21H21ClFN3O2
Molecular Weight401.87 g/mol
Exact Mass401.13
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCOc1cccc(F)c1
InChIInChI=1S/C21H21ClFN3O2/c1-14-20(15(2)26(25-14)13-16-6-3-4-9-19(16)22)21(27)24-10-11-28-18-8-5-7-17(23)12-18/h3-9,12H,10-11,13H2,1-2H3,(H,24,27)
InChIKeyQYDKTPHXHPQHGH-UHFFFAOYSA-N
XLogP4.15
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.87
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]propanoic acid
CID 119176931
1-[(2-chlorophenyl)methyl]-N-(3-hydroxypropyl)-3,5-dimethylpyrazole-4-carboxamide
CID 78798305
N-(2-aminoethyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 119382459
1-[(2-chlorophenyl)methyl]-N-[(2,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 55595610
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]pyrazole-4-carboxamide
CID 55992237
methyl (E)-4-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]amino]but-2-enoate
CID 146099624
5-chloro-1-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)-3-methylpyrazole-4-carboxamide
CID 29353447
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-[[3-(methylcarbamoyl)phenyl]methyl]pyrazole-4-carboxamide
CID 33203749
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(2-chlorophenyl)methyl]-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3,5-dimethylpyrazole-4-carboxamide
CID 112792809
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
1-[(2-chlorophenyl)methyl]-3,5-dimethyl-N-(2-methylphenyl)pyrazole-4-carboxamide
CID 8713967

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide (CID 35095980) is 1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)NCCOc1cccc(F)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is QYDKTPHXHPQHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2/c1-14-20(15(2)26(25-14)13-16-6-3-4-9-19(16)22)21(27)24-10-11-28-18-8-5-7-17(23)12-18/h3-9,12H,10-11,13H2,1-2H3,(H,24,27).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 401.87 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[2-(3-fluorophenoxy)ethyl]-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 35095980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).