2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine

C26H20ClF3N6 — CID 19586497

IUPAC2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine
SMILESCc1cccc(-c2nn(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)c(-c3cccc(C)c3)c2Cl)c1
InChIInChI=1S/C26H20ClF3N6/c1-15-6-4-8-17(10-15)23-22(27)24(18-9-5-7-16(2)11-18)36(34-23)25-32-20(19-13-31-35(3)14-19)12-21(33-25)26(28,29)30/h4-14H,1-3H3
InChIKeyVMOSNDQNUCVZBX-UHFFFAOYSA-N
MW508.94 g/mol
LogP6.69
Rot. Bonds4

About 2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine

2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine (PubChem CID 19586497) has the molecular formula C26H20ClF3N6 and a molecular weight of 508.94 g/mol. Its IUPAC name is 2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine
PubChem CID19586497
Molecular FormulaC26H20ClF3N6
Molecular Weight508.94 g/mol
Exact Mass508.14
IUPAC Name2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine
SMILESCc1cccc(-c2nn(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)c(-c3cccc(C)c3)c2Cl)c1
InChIInChI=1S/C26H20ClF3N6/c1-15-6-4-8-17(10-15)23-22(27)24(18-9-5-7-16(2)11-18)36(34-23)25-32-20(19-13-31-35(3)14-19)12-21(33-25)26(28,29)30/h4-14H,1-3H3
InChIKeyVMOSNDQNUCVZBX-UHFFFAOYSA-N
XLogP6.69
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.94
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine (CID 19586497) is 2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine is Cc1cccc(-c2nn(-c3nc(-c4cnn(C)c4)cc(C(F)(F)F)n3)c(-c3cccc(C)c3)c2Cl)c1.
What is the InChIKey of 2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is VMOSNDQNUCVZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF3N6/c1-15-6-4-8-17(10-15)23-22(27)24(18-9-5-7-16(2)11-18)36(34-23)25-32-20(19-13-31-35(3)14-19)12-21(33-25)26(28,29)30/h4-14H,1-3H3.
What are the key properties of 2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine?
2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 508.94 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3,5-bis(3-methylphenyl)pyrazol-1-yl]-4-(1-methylpyrazol-4-yl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 19586497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).