3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

C21H21ClFN3O3 — CID 122646911

IUPAC3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(CN(CC(C)O)C(=O)c2cc(-c3ccc(F)c(Cl)c3)n[nH]2)cc1
InChIInChI=1S/C21H21ClFN3O3/c1-13(27)11-26(12-14-3-6-16(29-2)7-4-14)21(28)20-10-19(24-25-20)15-5-8-18(23)17(22)9-15/h3-10,13,27H,11-12H2,1-2H3,(H,24,25)
InChIKeySEWCDIALAFYWKP-UHFFFAOYSA-N
MW417.87 g/mol
LogP3.90
Rot. Bonds7

About 3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide

3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide (PubChem CID 122646911) has the molecular formula C21H21ClFN3O3 and a molecular weight of 417.87 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
PubChem CID122646911
Molecular FormulaC21H21ClFN3O3
Molecular Weight417.87 g/mol
Exact Mass417.13
IUPAC Name3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(CN(CC(C)O)C(=O)c2cc(-c3ccc(F)c(Cl)c3)n[nH]2)cc1
InChIInChI=1S/C21H21ClFN3O3/c1-13(27)11-26(12-14-3-6-16(29-2)7-4-14)21(28)20-10-19(24-25-20)15-5-8-18(23)17(22)9-15/h3-10,13,27H,11-12H2,1-2H3,(H,24,25)
InChIKeySEWCDIALAFYWKP-UHFFFAOYSA-N
XLogP3.90
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-hydroxyphenyl)-N-(4-methoxybenzyl)-1H-pyrazole-3-carboxamide
CID 666046
1-[3-(4-Chlorophenyl)-1H-pyrazole-5-carbonyl]-4-(2-methoxyphenyl)piperazine
CID 20906619
3-(5-chloro-2-methoxyphenyl)-N-[(3-chlorophenyl)methyl]-1H-pyrazole-5-carboxamide
CID 49778267
3-(5-chloro-2-ethoxyphenyl)-N-cyclohexyl-1H-pyrazole-5-carboxamide
CID 49778709
3-(5-chloro-2-methoxyphenyl)-N-[(1R)-1-phenylethyl]-1H-pyrazole-5-carboxamide
CID 49786216
3-(5-chloro-2-methoxyphenyl)-N-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 49786607
N-[(4-fluorophenyl)methyl]-3-(4-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 49790685
(S)-(3-(4-chlorophenyl)-1H-pyrazol-5-yl)(4-(2-methoxyphenyl)-2-methylpiperazin-1-yl)methanone
CID 54579946
(3-(4-chlorophenyl)-1H-pyrazol-5-yl)(4-(2-methoxyphenyl)-3,3-dimethylpiperazin-1-yl)methanone
CID 54579947
(3-(4-chlorophenyl)-1H-pyrazol-5-yl)(4-(2-(3-fluorobenzyloxy)phenyl)piperazin-1-yl)methanone
CID 54582966
(3-(4-chlorophenyl)-1H-pyrazol-5-yl)(4-(2-methoxybenzyl)piperazin-1-yl)methanone
CID 54583959
5-(5-chloro-2-hydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-pyrazole-3-carboxamide
CID 1844077

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide (CID 122646911) is 3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide is COc1ccc(CN(CC(C)O)C(=O)c2cc(-c3ccc(F)c(Cl)c3)n[nH]2)cc1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
The InChIKey is SEWCDIALAFYWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3/c1-13(27)11-26(12-14-3-6-16(29-2)7-4-14)21(28)20-10-19(24-25-20)15-5-8-18(23)17(22)9-15/h3-10,13,27H,11-12H2,1-2H3,(H,24,25).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide?
3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide has a molecular weight of 417.87 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-N-(2-hydroxypropyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 122646911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).