N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide

C23H19ClN4O3 — CID 4006341

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H19ClN4O3/c1-27-10-2-3-19(27)18-12-20(28(26-18)17-7-5-16(24)6-8-17)23(29)25-13-15-4-9-21-22(11-15)31-14-30-21/h2-12H,13-14H2,1H3,(H,25,29)
InChIKeyHVZCQAGEARANEN-UHFFFAOYSA-N
MW434.88 g/mol
LogP4.19
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide (PubChem CID 4006341) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
PubChem CID4006341
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
SMILESCn1cccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)n(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C23H19ClN4O3/c1-27-10-2-3-19(27)18-12-20(28(26-18)17-7-5-16(24)6-8-17)23(29)25-13-15-4-9-21-22(11-15)31-14-30-21/h2-12H,13-14H2,1H3,(H,25,29)
InChIKeyHVZCQAGEARANEN-UHFFFAOYSA-N
XLogP4.19
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 5041380
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(3-methoxyphenyl)pyrazole-5-carboxamide
CID 3958289
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethylphenyl)-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 42754928
N-benzyl-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3413806
1-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
CID 3620138
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)-3-(2-fluorophenyl)pyrazole-5-carboxamide
CID 4587876
N-(1,3-benzodioxol-5-ylmethyl)-4-[3-(4-chlorophenyl)sulfanyl-6-oxopyridazin-1-yl]benzamide
CID 46323742
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylphenyl)-3-phenylpyrazole-5-carboxamide
CID 42754707
5-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-1-methylpyrazole-3-carboxamide
CID 110336837
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 5021434
(4-benzylpiperazin-1-yl)-[1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazol-5-yl]methanone
CID 3693789
N-benzyl-1-(4-chlorophenyl)-3-(furan-2-yl)pyrazole-5-carboxamide
CID 1053385

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide (CID 4006341) is N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide is Cn1cccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)n(-c2ccc(Cl)cc2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
The InChIKey is HVZCQAGEARANEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-27-10-2-3-19(27)18-12-20(28(26-18)17-7-5-16(24)6-8-17)23(29)25-13-15-4-9-21-22(11-15)31-14-30-21/h2-12H,13-14H2,1H3,(H,25,29).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide has a molecular weight of 434.88 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(4-chlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 4006341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).