3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide

C18H17Cl2N5O3 — CID 19513466

IUPAC3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
SMILESCc1nn(CCCNC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)c(Cl)c1Cl
InChIInChI=1S/C18H17Cl2N5O3/c1-10-16(19)17(20)25(24-10)6-2-5-21-18(26)13-8-12(22-23-13)11-3-4-14-15(7-11)28-9-27-14/h3-4,7-8H,2,5-6,9H2,1H3,(H,21,26)(H,22,23)
InChIKeyUZLCPQFDZGIMGK-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.44
Rot. Bonds6

About 3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide (PubChem CID 19513466) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
PubChem CID19513466
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
SMILESCc1nn(CCCNC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)c(Cl)c1Cl
InChIInChI=1S/C18H17Cl2N5O3/c1-10-16(19)17(20)25(24-10)6-2-5-21-18(26)13-8-12(22-23-13)11-3-4-14-15(7-11)28-9-27-14/h3-4,7-8H,2,5-6,9H2,1H3,(H,21,26)(H,22,23)
InChIKeyUZLCPQFDZGIMGK-UHFFFAOYSA-N
XLogP3.44
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513158
3-(4-chlorophenyl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide
CID 19509582
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-oxo-3-pyridin-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 121116094
3-(1,3-benzodioxol-5-yl)-N-[2-(4-ethyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 71795159
3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carbohydrazide
CID 853504
3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopentyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 121120521
3-(1,3-benzodioxol-5-yl)-N-butan-2-yl-1H-pyrazole-5-carboxamide
CID 19513302
3-(1,3-benzodioxol-5-yl)-N-[(6-methylpyrimidin-4-yl)methyl]-1H-pyrazole-5-carboxamide
CID 122263513
3-(1,3-benzodioxol-5-yl)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 90541794
4-chloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide
CID 19332207
N-[3-(4-acetylphenyl)prop-2-ynyl]-3-(1,3-benzodioxol-5-yl)-1H-pyrazole-5-carboxamide
CID 90549635
3-(1,3-benzodioxol-5-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]-1H-pyrazole-5-carboxamide
CID 19513308

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide (CID 19513466) is 3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide is Cc1nn(CCCNC(=O)c2cc(-c3ccc4c(c3)OCO4)n[nH]2)c(Cl)c1Cl.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide?
The InChIKey is UZLCPQFDZGIMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c1-10-16(19)17(20)25(24-10)6-2-5-21-18(26)13-8-12(22-23-13)11-3-4-14-15(7-11)28-9-27-14/h3-4,7-8H,2,5-6,9H2,1H3,(H,21,26)(H,22,23).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide?
3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide has a molecular weight of 422.27 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).