1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide

C20H18ClN3O3 — CID 51271802

IUPAC1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C20H18ClN3O3/c21-17-4-2-1-3-15(17)12-24-13-16(11-23-24)20(25)22-10-14-5-6-18-19(9-14)27-8-7-26-18/h1-6,9,11,13H,7-8,10,12H2,(H,22,25)
InChIKeyNFTWRYHAKPWUJB-UHFFFAOYSA-N
MW383.84 g/mol
LogP3.29
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide (PubChem CID 51271802) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide
PubChem CID51271802
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C20H18ClN3O3/c21-17-4-2-1-3-15(17)12-24-13-16(11-23-24)20(25)22-10-14-5-6-18-19(9-14)27-8-7-26-18/h1-6,9,11,13H,7-8,10,12H2,(H,22,25)
InChIKeyNFTWRYHAKPWUJB-UHFFFAOYSA-N
XLogP3.29
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 34450094
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1-[(2-chlorophenyl)methyl]-N-(thiophen-2-ylmethyl)pyrazole-4-carboxamide
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1-[(2-chlorophenyl)methyl]-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 34584858
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
CID 109156766
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CID 18132090
1-benzyl-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrazole-4-carboxamide
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3-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)propanamide
CID 36913411
1-[(2-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]pyrazole-4-carboxamide
CID 51272109
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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide (CID 51271802) is 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide is O=C(NCc1ccc2c(c1)OCCO2)c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide?
The InChIKey is NFTWRYHAKPWUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c21-17-4-2-1-3-15(17)12-24-13-16(11-23-24)20(25)22-10-14-5-6-18-19(9-14)27-8-7-26-18/h1-6,9,11,13H,7-8,10,12H2,(H,22,25).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide has a molecular weight of 383.84 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 51271802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).