1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole

C25H44N4 — CID 166645024

IUPAC1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole
SMILESCC(C)Cc1cnn([C@@H](C)C(C)CCC(C)Cc2cnn(C[C@H](C)C(C)C)c2)c1
InChIInChI=1S/C25H44N4/c1-18(2)11-24-14-27-29(17-24)23(8)21(6)10-9-20(5)12-25-13-26-28(16-25)15-22(7)19(3)4/h13-14,16-23H,9-12,15H2,1-8H3/t20?,21?,22-,23-/m0/s1
InChIKeyFDJFZPFKSYEQJK-BBITVKMKSA-N
MW400.66 g/mol
LogP6.43
Rot. Bonds12

About 1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole

1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole (PubChem CID 166645024) has the molecular formula C25H44N4 and a molecular weight of 400.66 g/mol. Its IUPAC name is 1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole.

Molecular Properties

Compound Name1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole
PubChem CID166645024
Molecular FormulaC25H44N4
Molecular Weight400.66 g/mol
Exact Mass400.36
IUPAC Name1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole
SMILESCC(C)Cc1cnn([C@@H](C)C(C)CCC(C)Cc2cnn(C[C@H](C)C(C)C)c2)c1
InChIInChI=1S/C25H44N4/c1-18(2)11-24-14-27-29(17-24)23(8)21(6)10-9-20(5)12-25-13-26-28(16-25)15-22(7)19(3)4/h13-14,16-23H,9-12,15H2,1-8H3/t20?,21?,22-,23-/m0/s1
InChIKeyFDJFZPFKSYEQJK-BBITVKMKSA-N
XLogP6.43
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.66
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole?
The IUPAC name of 1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole (CID 166645024) is 1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole.
What is the SMILES notation for 1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole?
The canonical SMILES for 1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole is CC(C)Cc1cnn([C@@H](C)C(C)CCC(C)Cc2cnn(C[C@H](C)C(C)C)c2)c1.
What is the InChIKey of 1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole?
The InChIKey is FDJFZPFKSYEQJK-BBITVKMKSA-N. The full InChI is InChI=1S/C25H44N4/c1-18(2)11-24-14-27-29(17-24)23(8)21(6)10-9-20(5)12-25-13-26-28(16-25)15-22(7)19(3)4/h13-14,16-23H,9-12,15H2,1-8H3/t20?,21?,22-,23-/m0/s1.
What are the key properties of 1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole?
1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole has a molecular weight of 400.66 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2,3-dimethylbutyl]-4-[(6S)-2,5-dimethyl-6-[4-(2-methylpropyl)pyrazol-1-yl]heptyl]pyrazole is sourced from PubChem (CID 166645024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).