1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole

C21H19ClN4O2 — CID 19587440

IUPAC1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)n(Cn3cc(Cl)cn3)n2)cc1
InChIInChI=1S/C21H19ClN4O2/c1-27-18-7-3-15(4-8-18)20-11-21(16-5-9-19(28-2)10-6-16)26(24-20)14-25-13-17(22)12-23-25/h3-13H,14H2,1-2H3
InChIKeyFNJCHJYCVBOFJT-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.59
Rot. Bonds6

About 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole

1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole (PubChem CID 19587440) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole.

Molecular Properties

Compound Name1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole
PubChem CID19587440
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(OC)cc3)n(Cn3cc(Cl)cn3)n2)cc1
InChIInChI=1S/C21H19ClN4O2/c1-27-18-7-3-15(4-8-18)20-11-21(16-5-9-19(28-2)10-6-16)26(24-20)14-25-13-17(22)12-23-25/h3-13H,14H2,1-2H3
InChIKeyFNJCHJYCVBOFJT-UHFFFAOYSA-N
XLogP4.59
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole?
The IUPAC name of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole (CID 19587440) is 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole.
What is the SMILES notation for 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole?
The canonical SMILES for 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole is COc1ccc(-c2cc(-c3ccc(OC)cc3)n(Cn3cc(Cl)cn3)n2)cc1.
What is the InChIKey of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole?
The InChIKey is FNJCHJYCVBOFJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-27-18-7-3-15(4-8-18)20-11-21(16-5-9-19(28-2)10-6-16)26(24-20)14-25-13-17(22)12-23-25/h3-13H,14H2,1-2H3.
What are the key properties of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole?
1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole has a molecular weight of 394.86 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole is sourced from PubChem (CID 19587440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).