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

C18H18Cl3N5O2 — CID 19280407

IUPAC1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
SMILESCc1nn(CCCNC(=O)c2ccn(COc3ccc(Cl)cc3)n2)c(Cl)c1Cl
InChIInChI=1S/C18H18Cl3N5O2/c1-12-16(20)17(21)26(23-12)9-2-8-22-18(27)15-7-10-25(24-15)11-28-14-5-3-13(19)4-6-14/h3-7,10H,2,8-9,11H2,1H3,(H,22,27)
InChIKeySMKRIHIULYAFLN-UHFFFAOYSA-N
MW442.73 g/mol
LogP4.20
Rot. Bonds8

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

1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide (PubChem CID 19280407) has the molecular formula C18H18Cl3N5O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
PubChem CID19280407
Molecular FormulaC18H18Cl3N5O2
Molecular Weight442.73 g/mol
Exact Mass441.05
IUPAC Name1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
SMILESCc1nn(CCCNC(=O)c2ccn(COc3ccc(Cl)cc3)n2)c(Cl)c1Cl
InChIInChI=1S/C18H18Cl3N5O2/c1-12-16(20)17(21)26(23-12)9-2-8-22-18(27)15-7-10-25(24-15)11-28-14-5-3-13(19)4-6-14/h3-7,10H,2,8-9,11H2,1H3,(H,22,27)
InChIKeySMKRIHIULYAFLN-UHFFFAOYSA-N
XLogP4.20
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.73
LogP ≤ 54.20
H-Bond Donors ≤ 51
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]-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273004
4-chloro-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]benzamide
CID 19332207
1-[(4-chlorophenoxy)methyl]-N-(4-chlorophenyl)pyrazole-3-carboxamide
CID 17021150
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275677
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273541
N-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271206
2-[3-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propylcarbamoyl]pyrazol-1-yl]acetic acid
CID 19500222
1-[(3-chlorophenoxy)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19276597
1-[(4-chlorophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19280166
1-[(4-chlorophenoxy)methyl]-N-(1-methylpiperidin-4-yl)pyrazole-3-carboxamide
CID 4774524
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19264318
1-[(4-bromophenoxy)methyl]-N-[3-(4-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19328139

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide (CID 19280407) is 1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide is Cc1nn(CCCNC(=O)c2ccn(COc3ccc(Cl)cc3)n2)c(Cl)c1Cl.
What is the InChIKey of 1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide?
The InChIKey is SMKRIHIULYAFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl3N5O2/c1-12-16(20)17(21)26(23-12)9-2-8-22-18(27)15-7-10-25(24-15)11-28-14-5-3-13(19)4-6-14/h3-7,10H,2,8-9,11H2,1H3,(H,22,27).
What are the key properties of 1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide?
1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide has a molecular weight of 442.73 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenoxy)methyl]-N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19280407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).