1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide

C21H18ClN3O2 — CID 86939389

IUPAC1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide
SMILESC#CCOc1ccc(N(C)C(=O)c2cnn(-c3ccccc3Cl)c2C)cc1
InChIInChI=1S/C21H18ClN3O2/c1-4-13-27-17-11-9-16(10-12-17)24(3)21(26)18-14-23-25(15(18)2)20-8-6-5-7-19(20)22/h1,5-12,14H,13H2,2-3H3
InChIKeyFNGORCLAFZSRJY-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.12
Rot. Bonds5

About 1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide

1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide (PubChem CID 86939389) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide
PubChem CID86939389
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide
SMILESC#CCOc1ccc(N(C)C(=O)c2cnn(-c3ccccc3Cl)c2C)cc1
InChIInChI=1S/C21H18ClN3O2/c1-4-13-27-17-11-9-16(10-12-17)24(3)21(26)18-14-23-25(15(18)2)20-8-6-5-7-19(20)22/h1,5-12,14H,13H2,2-3H3
InChIKeyFNGORCLAFZSRJY-UHFFFAOYSA-N
XLogP4.12
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dichlorophenyl)-5-ethyl-N-methyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 86900019
N,3,5-trimethyl-1-propyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide
CID 84587409
N-methyl-1-phenyl-N-(4-prop-2-ynoxyphenyl)-1,2,4-triazole-3-carboxamide
CID 84593484
3-bromo-N-methyl-N-(4-prop-2-ynoxyphenyl)pyridine-2-carboxamide
CID 100624954
1-(2-chlorophenyl)-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 42818120
N-methyl-N-(4-prop-2-ynoxyphenyl)-3-pyrrol-1-ylbenzamide
CID 86900039
N-methyl-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)-N-(4-prop-2-ynoxyphenyl)acetamide
CID 75420147
1-(2-chlorophenyl)-N-(diaminomethylidene)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 22267986
ethyl 5-amino-1-(2-chlorophenyl)pyrazole-4-carboxylate
CID 3376846
2-[1-(2-chlorophenyl)-5-methylpyrazol-4-yl]acetaldehyde
CID 83896284
2-chloro-N-[1-(2-chlorophenyl)pyrazol-3-yl]-N-methylbenzamide
CID 90095824
1-(2-chlorophenyl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-methylpyrazole-4-carboxamide
CID 120946465

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide (CID 86939389) is 1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide is C#CCOc1ccc(N(C)C(=O)c2cnn(-c3ccccc3Cl)c2C)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide?
The InChIKey is FNGORCLAFZSRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-4-13-27-17-11-9-16(10-12-17)24(3)21(26)18-14-23-25(15(18)2)20-8-6-5-7-19(20)22/h1,5-12,14H,13H2,2-3H3.
What are the key properties of 1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide?
1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide has a molecular weight of 379.85 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N,5-dimethyl-N-(4-prop-2-ynoxyphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 86939389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).