5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide

C19H16ClN3O3 — CID 110336837

IUPAC5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccc(Cl)cc2)cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16ClN3O3/c1-23-16(13-4-7-17-18(8-13)26-11-25-17)9-15(22-23)19(24)21-10-12-2-5-14(20)6-3-12/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyVSSKGTZAWZYOAY-UHFFFAOYSA-N
MW369.81 g/mol
LogP3.40
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide

5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide (PubChem CID 110336837) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
PubChem CID110336837
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCc2ccc(Cl)cc2)cc1-c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16ClN3O3/c1-23-16(13-4-7-17-18(8-13)26-11-25-17)9-15(22-23)19(24)21-10-12-2-5-14(20)6-3-12/h2-9H,10-11H2,1H3,(H,21,24)
InChIKeyVSSKGTZAWZYOAY-UHFFFAOYSA-N
XLogP3.40
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-1-methylpyrazole-3-carboxamide
CID 110336840
5-(4-chlorophenyl)-1-methyl-N-(pyridin-4-ylmethyl)pyrazole-3-carboxamide
CID 110336244
5-(1,3-benzodioxol-5-yl)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide
CID 110336883
N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-(4-fluorophenyl)-1-methylpyrazole-3-carboxamide
CID 110615628
4-N-(1,3-benzodioxol-5-ylmethyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 10224224
5-(1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-1-methylpyrazole-3-carboxamide
CID 110336889
5-(1,3-benzodioxol-5-yl)-1-ethyl-N-[(2-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 46104803
5-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-1-methylpyrazole-3-carboxamide
CID 110336233
5-(1,3-benzodioxol-5-yl)-N-(2-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxamide
CID 110336892
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-2-methyltriazole-4-carboxamide
CID 110691382
5-(1,3-benzodioxol-5-yl)-N-[(4-fluorophenyl)methyl]-1,2-oxazole-3-carboxamide
CID 15993268

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide (CID 110336837) is 5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide is Cn1nc(C(=O)NCc2ccc(Cl)cc2)cc1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is VSSKGTZAWZYOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-23-16(13-4-7-17-18(8-13)26-11-25-17)9-15(22-23)19(24)21-10-12-2-5-14(20)6-3-12/h2-9H,10-11H2,1H3,(H,21,24).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide?
5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 369.81 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 110336837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).