2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one

C35H42Cl2N6O — CID 175281612

IUPAC2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1C(CN1CCCC1)C(=O)C(CN1CCCC1)c1c(C)nn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C35H42Cl2N6O/c1-23-33(25(3)42(38-23)29-13-9-27(36)10-14-29)31(21-40-17-5-6-18-40)35(44)32(22-41-19-7-8-20-41)34-24(2)39-43(26(34)4)30-15-11-28(37)12-16-30/h9-16,31-32H,5-8,17-22H2,1-4H3
InChIKeyKLCVHHXUJODUFH-UHFFFAOYSA-N
MW633.67 g/mol
LogP7.23
Rot. Bonds10

About 2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one

2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one (PubChem CID 175281612) has the molecular formula C35H42Cl2N6O and a molecular weight of 633.67 g/mol. Its IUPAC name is 2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one.

Molecular Properties

Compound Name2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one
PubChem CID175281612
Molecular FormulaC35H42Cl2N6O
Molecular Weight633.67 g/mol
Exact Mass632.28
IUPAC Name2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one
SMILESCc1nn(-c2ccc(Cl)cc2)c(C)c1C(CN1CCCC1)C(=O)C(CN1CCCC1)c1c(C)nn(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C35H42Cl2N6O/c1-23-33(25(3)42(38-23)29-13-9-27(36)10-14-29)31(21-40-17-5-6-18-40)35(44)32(22-41-19-7-8-20-41)34-24(2)39-43(26(34)4)30-15-11-28(37)12-16-30/h9-16,31-32H,5-8,17-22H2,1-4H3
InChIKeyKLCVHHXUJODUFH-UHFFFAOYSA-N
XLogP7.23
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.67
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one?
The IUPAC name of 2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one (CID 175281612) is 2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one.
What is the SMILES notation for 2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one?
The canonical SMILES for 2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one is Cc1nn(-c2ccc(Cl)cc2)c(C)c1C(CN1CCCC1)C(=O)C(CN1CCCC1)c1c(C)nn(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of 2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one?
The InChIKey is KLCVHHXUJODUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42Cl2N6O/c1-23-33(25(3)42(38-23)29-13-9-27(36)10-14-29)31(21-40-17-5-6-18-40)35(44)32(22-41-19-7-8-20-41)34-24(2)39-43(26(34)4)30-15-11-28(37)12-16-30/h9-16,31-32H,5-8,17-22H2,1-4H3.
What are the key properties of 2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one?
2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one has a molecular weight of 633.67 g/mol, XLogP of 7.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]-1,5-dipyrrolidin-1-ylpentan-3-one is sourced from PubChem (CID 175281612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).