4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide

C19H17ClN4O3 — CID 71694743

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide
SMILESCn1cc(NCc2ccc3c(c2)OCO3)c(C(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C19H17ClN4O3/c1-24-10-15(21-9-12-5-6-16-17(7-12)27-11-26-16)18(23-24)19(25)22-14-4-2-3-13(20)8-14/h2-8,10,21H,9,11H2,1H3,(H,22,25)
InChIKeyWFEVXRSXZYEKMS-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.67
Rot. Bonds5

About 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide

4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide (PubChem CID 71694743) has the molecular formula C19H17ClN4O3 and a molecular weight of 384.82 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide
PubChem CID71694743
Molecular FormulaC19H17ClN4O3
Molecular Weight384.82 g/mol
Exact Mass384.10
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide
SMILESCn1cc(NCc2ccc3c(c2)OCO3)c(C(=O)Nc2cccc(Cl)c2)n1
InChIInChI=1S/C19H17ClN4O3/c1-24-10-15(21-9-12-5-6-16-17(7-12)27-11-26-16)18(23-24)19(25)22-14-4-2-3-13(20)8-14/h2-8,10,21H,9,11H2,1H3,(H,22,25)
InChIKeyWFEVXRSXZYEKMS-UHFFFAOYSA-N
XLogP3.67
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide (CID 71694743) is 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide is Cn1cc(NCc2ccc3c(c2)OCO3)c(C(=O)Nc2cccc(Cl)c2)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide?
The InChIKey is WFEVXRSXZYEKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O3/c1-24-10-15(21-9-12-5-6-16-17(7-12)27-11-26-16)18(23-24)19(25)22-14-4-2-3-13(20)8-14/h2-8,10,21H,9,11H2,1H3,(H,22,25).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide?
4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide has a molecular weight of 384.82 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-N-(3-chlorophenyl)-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 71694743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).