4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide

C14H14ClN3O — CID 4637238

IUPAC4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide
SMILESC=CCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1
InChIInChI=1S/C14H14ClN3O/c1-3-8-16-14(19)13-12(15)9-17-18(13)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,16,19)
InChIKeyOKQYTWMZMJUIHX-UHFFFAOYSA-N
MW275.74 g/mol
LogP2.75
Rot. Bonds4

About 4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide

4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide (PubChem CID 4637238) has the molecular formula C14H14ClN3O and a molecular weight of 275.74 g/mol. Its IUPAC name is 4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide
PubChem CID4637238
Molecular FormulaC14H14ClN3O
Molecular Weight275.74 g/mol
Exact Mass275.08
IUPAC Name4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide
SMILESC=CCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1
InChIInChI=1S/C14H14ClN3O/c1-3-8-16-14(19)13-12(15)9-17-18(13)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,16,19)
InChIKeyOKQYTWMZMJUIHX-UHFFFAOYSA-N
XLogP2.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.74
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide (CID 4637238) is 4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide is C=CCNC(=O)c1c(Cl)cnn1-c1ccc(C)cc1.
What is the InChIKey of 4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide?
The InChIKey is OKQYTWMZMJUIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O/c1-3-8-16-14(19)13-12(15)9-17-18(13)11-6-4-10(2)5-7-11/h3-7,9H,1,8H2,2H3,(H,16,19).
What are the key properties of 4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide?
4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide has a molecular weight of 275.74 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-methylphenyl)-N-prop-2-enylpyrazole-5-carboxamide is sourced from PubChem (CID 4637238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).