N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide

C20H18ClN3O3 — CID 17088646

IUPACN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18ClN3O3/c1-12-19(13(2)24(23-12)10-14-3-6-16(21)7-4-14)22-20(25)15-5-8-17-18(9-15)27-11-26-17/h3-9H,10-11H2,1-2H3,(H,22,25)
InChIKeyWEDGHYKWAZFVSV-UHFFFAOYSA-N
MW383.84 g/mol
LogP4.18
Rot. Bonds4

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

N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 17088646) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID17088646
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC NameN-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18ClN3O3/c1-12-19(13(2)24(23-12)10-14-3-6-16(21)7-4-14)22-20(25)15-5-8-17-18(9-15)27-11-26-17/h3-9H,10-11H2,1-2H3,(H,22,25)
InChIKeyWEDGHYKWAZFVSV-UHFFFAOYSA-N
XLogP4.18
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 17088711
4-chloro-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19335656
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 46616697
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 1091765
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6910519
N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
CID 19396090
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethylbenzamide
CID 19338051
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2635605
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 19525717
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-(4-chlorobenzoyl)benzamide
CID 19335882
N-(1,3-benzodioxol-5-yl)-1-benzyl-3,5-dimethylpyrazole-4-carboxamide
CID 9036918
4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
CID 19483784

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide (CID 17088646) is N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WEDGHYKWAZFVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c1-12-19(13(2)24(23-12)10-14-3-6-16(21)7-4-14)22-20(25)15-5-8-17-18(9-15)27-11-26-17/h3-9H,10-11H2,1-2H3,(H,22,25).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 383.84 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 17088646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).