1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole

C20H21ClN6 — CID 19588200

IUPAC1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole
SMILESCc1ccc(-n2nc(-c3cn(C)nc3C)cc2-c2cn(C)nc2C)cc1Cl
InChIInChI=1S/C20H21ClN6/c1-12-6-7-15(8-18(12)21)27-20(17-11-26(5)23-14(17)3)9-19(24-27)16-10-25(4)22-13(16)2/h6-11H,1-5H3
InChIKeyCFFCRXHKVAUKBD-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.25
Rot. Bonds3

About 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole

1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole (PubChem CID 19588200) has the molecular formula C20H21ClN6 and a molecular weight of 380.88 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole
PubChem CID19588200
Molecular FormulaC20H21ClN6
Molecular Weight380.88 g/mol
Exact Mass380.15
IUPAC Name1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole
SMILESCc1ccc(-n2nc(-c3cn(C)nc3C)cc2-c2cn(C)nc2C)cc1Cl
InChIInChI=1S/C20H21ClN6/c1-12-6-7-15(8-18(12)21)27-20(17-11-26(5)23-14(17)3)9-19(24-27)16-10-25(4)22-13(16)2/h6-11H,1-5H3
InChIKeyCFFCRXHKVAUKBD-UHFFFAOYSA-N
XLogP4.25
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 16192055
US10155727, Example 25
CID 118864153
US10155727, Example 62
CID 118864420
(E)-N-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methyl]-N-methyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 25598364
US10155727, Example 29
CID 118864212
US10155727, Example 61
CID 118864265
US10155727, Example 59
CID 118864331
US10155727, Example 60
CID 118864478
US10155727, Example 58
CID 118864187
US10155727, Example 57
CID 118864250
4-(Azidomethyl)-3-(4-chlorophenyl)-1-phenylpyrazole
CID 12142283
1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]methanamine
CID 16191021

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole (CID 19588200) is 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole is Cc1ccc(-n2nc(-c3cn(C)nc3C)cc2-c2cn(C)nc2C)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole?
The InChIKey is CFFCRXHKVAUKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6/c1-12-6-7-15(8-18(12)21)27-20(17-11-26(5)23-14(17)3)9-19(24-27)16-10-25(4)22-13(16)2/h6-11H,1-5H3.
What are the key properties of 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole?
1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole has a molecular weight of 380.88 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3,5-bis(1,3-dimethylpyrazol-4-yl)pyrazole is sourced from PubChem (CID 19588200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).