1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole

C26H29ClN4 — CID 19587539

IUPAC1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole
SMILESCc1ccc(-c2nn(Cn3nc(C)c(Cl)c3C)c(-c3ccc(C)c(C)c3)c2C)cc1C
InChIInChI=1S/C26H29ClN4/c1-15-8-10-22(12-17(15)3)25-19(5)26(23-11-9-16(2)18(4)13-23)31(29-25)14-30-21(7)24(27)20(6)28-30/h8-13H,14H2,1-7H3
InChIKeyAWCWGNITDADQSI-UHFFFAOYSA-N
MW433.00 g/mol
LogP6.73
Rot. Bonds4

About 1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole

1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole (PubChem CID 19587539) has the molecular formula C26H29ClN4 and a molecular weight of 433.00 g/mol. Its IUPAC name is 1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole
PubChem CID19587539
Molecular FormulaC26H29ClN4
Molecular Weight433.00 g/mol
Exact Mass432.21
IUPAC Name1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole
SMILESCc1ccc(-c2nn(Cn3nc(C)c(Cl)c3C)c(-c3ccc(C)c(C)c3)c2C)cc1C
InChIInChI=1S/C26H29ClN4/c1-15-8-10-22(12-17(15)3)25-19(5)26(23-11-9-16(2)18(4)13-23)31(29-25)14-30-21(7)24(27)20(6)28-30/h8-13H,14H2,1-7H3
InChIKeyAWCWGNITDADQSI-UHFFFAOYSA-N
XLogP6.73
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.00
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole?
The IUPAC name of 1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole (CID 19587539) is 1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole.
What is the SMILES notation for 1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole?
The canonical SMILES for 1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole is Cc1ccc(-c2nn(Cn3nc(C)c(Cl)c3C)c(-c3ccc(C)c(C)c3)c2C)cc1C.
What is the InChIKey of 1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole?
The InChIKey is AWCWGNITDADQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4/c1-15-8-10-22(12-17(15)3)25-19(5)26(23-11-9-16(2)18(4)13-23)31(29-25)14-30-21(7)24(27)20(6)28-30/h8-13H,14H2,1-7H3.
What are the key properties of 1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole?
1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole has a molecular weight of 433.00 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3,5-bis(3,4-dimethylphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole is sourced from PubChem (CID 19587539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).