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

C23H23ClN4O4 — CID 19586555

IUPAC1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cn3cc(Cl)cn3)n2)cc1OC
InChIInChI=1S/C23H23ClN4O4/c1-29-20-7-5-15(9-22(20)31-3)18-11-19(16-6-8-21(30-2)23(10-16)32-4)28(26-18)14-27-13-17(24)12-25-27/h5-13H,14H2,1-4H3
InChIKeyADQSCSQJUHMHDH-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.61
Rot. Bonds8

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

1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole (PubChem CID 19586555) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole.

Molecular Properties

Compound Name1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
PubChem CID19586555
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cn3cc(Cl)cn3)n2)cc1OC
InChIInChI=1S/C23H23ClN4O4/c1-29-20-7-5-15(9-22(20)31-3)18-11-19(16-6-8-21(30-2)23(10-16)32-4)28(26-18)14-27-13-17(24)12-25-27/h5-13H,14H2,1-4H3
InChIKeyADQSCSQJUHMHDH-UHFFFAOYSA-N
XLogP4.61
TPSA72.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(4-methoxyphenyl)pyrazole
CID 19587440
3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19586572
4-[1-(2-hydroxyethyl)-3-(4-hydroxy-3-methoxyphenyl)pyrazol-5-yl]-2-methoxyphenol
CID 136801480
4-chloro-3,5-bis(3,4-dimethoxyphenyl)-1-[(4-nitropyrazol-1-yl)methyl]pyrazole
CID 19587258
1-[2-(4-chloropyrazol-1-yl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 17269012
3-(4-chlorophenyl)-7-(3,4-dimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 56922227
1-[(4-chlorophenyl)methyl]-3,5-bis(3,4-dimethylphenyl)pyrazole
CID 19587425
2-[(4-chloropyrazol-1-yl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 47807195
3,5-bis(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole
CID 19587583
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
CID 27375113
7-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1299515
2-[4-(3,4-dimethoxyphenyl)pyrazol-1-yl]ethanol
CID 94267593

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
The IUPAC name of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole (CID 19586555) is 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole.
What is the SMILES notation for 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
The canonical SMILES for 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole is COc1ccc(-c2cc(-c3ccc(OC)c(OC)c3)n(Cn3cc(Cl)cn3)n2)cc1OC.
What is the InChIKey of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
The InChIKey is ADQSCSQJUHMHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-29-20-7-5-15(9-22(20)31-3)18-11-19(16-6-8-21(30-2)23(10-16)32-4)28(26-18)14-27-13-17(24)12-25-27/h5-13H,14H2,1-4H3.
What are the key properties of 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole?
1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole has a molecular weight of 454.91 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloropyrazol-1-yl)methyl]-3,5-bis(3,4-dimethoxyphenyl)pyrazole is sourced from PubChem (CID 19586555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).