1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile

C18H13Cl2N3O2 — CID 66839369

IUPAC1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(CO)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H13Cl2N3O2/c1-25-13-5-2-11(3-6-13)18-14(9-21)16(10-24)22-23(18)17-7-4-12(19)8-15(17)20/h2-8,24H,10H2,1H3
InChIKeyLMGJRCJRZRRUOD-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.22
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile

1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile (PubChem CID 66839369) has the molecular formula C18H13Cl2N3O2 and a molecular weight of 374.23 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile
PubChem CID66839369
Molecular FormulaC18H13Cl2N3O2
Molecular Weight374.23 g/mol
Exact Mass373.04
IUPAC Name1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(CO)nn2-c2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C18H13Cl2N3O2/c1-25-13-5-2-11(3-6-13)18-14(9-21)16(10-24)22-23(18)17-7-4-12(19)8-15(17)20/h2-8,24H,10H2,1H3
InChIKeyLMGJRCJRZRRUOD-UHFFFAOYSA-N
XLogP4.22
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile (CID 66839369) is 1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile is COc1ccc(-c2c(C#N)c(CO)nn2-c2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile?
The InChIKey is LMGJRCJRZRRUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N3O2/c1-25-13-5-2-11(3-6-13)18-14(9-21)16(10-24)22-23(18)17-7-4-12(19)8-15(17)20/h2-8,24H,10H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile?
1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile has a molecular weight of 374.23 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(hydroxymethyl)-5-(4-methoxyphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 66839369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).