4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide

C21H21Cl2N3O4 — CID 58386139

IUPAC4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)cc2CCl)ccc1OCC(C)O
InChIInChI=1S/C21H21Cl2N3O4/c1-13(27)12-30-18-8-5-16(9-19(18)29-2)24-21(28)20-14(10-22)11-26(25-20)17-6-3-15(23)4-7-17/h3-9,11,13,27H,10,12H2,1-2H3,(H,24,28)
InChIKeyNBRSFFLSQNEZTA-UHFFFAOYSA-N
MW450.32 g/mol
LogP4.28
Rot. Bonds8

About 4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide

4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide (PubChem CID 58386139) has the molecular formula C21H21Cl2N3O4 and a molecular weight of 450.32 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
PubChem CID58386139
Molecular FormulaC21H21Cl2N3O4
Molecular Weight450.32 g/mol
Exact Mass449.09
IUPAC Name4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide
SMILESCOc1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)cc2CCl)ccc1OCC(C)O
InChIInChI=1S/C21H21Cl2N3O4/c1-13(27)12-30-18-8-5-16(9-19(18)29-2)24-21(28)20-14(10-22)11-26(25-20)17-6-3-15(23)4-7-17/h3-9,11,13,27H,10,12H2,1-2H3,(H,24,28)
InChIKeyNBRSFFLSQNEZTA-UHFFFAOYSA-N
XLogP4.28
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.32
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[[3-methoxy-4-(2-trimethylsilylethoxymethoxy)phenyl]carbamoyl]pyrazole-4-carboxylic acid
CID 68734365
1-(4-chlorophenyl)-N-(4-ethoxy-3-methoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 8530886
N-(3-chloro-4-methoxyphenyl)-4-hydroxy-1-phenylpyrazole-3-carboxamide
CID 112803447
(2R)-2-(4-chlorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 2088418
(2S)-2-(4-chlorophenyl)-N-(4-ethoxy-3-methoxyphenyl)-3-methylbutanamide
CID 9100277
1-(4-chlorophenyl)-N-(3,4-diethoxyphenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 27674757
N-(3,4-dimethylphenyl)-4-methoxy-1-phenylpyrazole-3-carboxamide
CID 7992464
4-methoxy-N-[2-methyl-5-(2-methylpropanoylamino)phenyl]-1-phenylpyrazole-3-carboxamide
CID 46475860
2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 3948238
2-(4-chloroanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
CID 109268889
N-(3,4-dimethoxyphenyl)-1-phenyl-1,2,4-triazole-3-carboxamide
CID 15944274
2-(4-chlorophenyl)-N-[4-methoxy-3-(pyridin-4-ylmethoxy)phenyl]acetamide
CID 38628569

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide?
The IUPAC name of 4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide (CID 58386139) is 4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide is COc1cc(NC(=O)c2nn(-c3ccc(Cl)cc3)cc2CCl)ccc1OCC(C)O.
What is the InChIKey of 4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide?
The InChIKey is NBRSFFLSQNEZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O4/c1-13(27)12-30-18-8-5-16(9-19(18)29-2)24-21(28)20-14(10-22)11-26(25-20)17-6-3-15(23)4-7-17/h3-9,11,13,27H,10,12H2,1-2H3,(H,24,28).
What are the key properties of 4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide?
4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide has a molecular weight of 450.32 g/mol, XLogP of 4.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(4-chlorophenyl)-N-[4-(2-hydroxypropoxy)-3-methoxyphenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 58386139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).