3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole

C23H36N6 — CID 137438701

IUPAC3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole
SMILESCc1cc(C)n(C(C)CCc2nn(C(C)Cc3ncc(C(C)C)[nH]3)c(C)c2C)n1
InChIInChI=1S/C23H36N6/c1-14(2)22-13-24-23(25-22)12-18(6)29-20(8)19(7)21(27-29)10-9-16(4)28-17(5)11-15(3)26-28/h11,13-14,16,18H,9-10,12H2,1-8H3,(H,24,25)
InChIKeyGRPBULMXGBKWNY-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.16
Rot. Bonds8

About 3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole

3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole (PubChem CID 137438701) has the molecular formula C23H36N6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole.

Molecular Properties

Compound Name3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole
PubChem CID137438701
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole
SMILESCc1cc(C)n(C(C)CCc2nn(C(C)Cc3ncc(C(C)C)[nH]3)c(C)c2C)n1
InChIInChI=1S/C23H36N6/c1-14(2)22-13-24-23(25-22)12-18(6)29-20(8)19(7)21(27-29)10-9-16(4)28-17(5)11-15(3)26-28/h11,13-14,16,18H,9-10,12H2,1-8H3,(H,24,25)
InChIKeyGRPBULMXGBKWNY-UHFFFAOYSA-N
XLogP5.16
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole?
The IUPAC name of 3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole (CID 137438701) is 3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole.
What is the SMILES notation for 3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole?
The canonical SMILES for 3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole is Cc1cc(C)n(C(C)CCc2nn(C(C)Cc3ncc(C(C)C)[nH]3)c(C)c2C)n1.
What is the InChIKey of 3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole?
The InChIKey is GRPBULMXGBKWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6/c1-14(2)22-13-24-23(25-22)12-18(6)29-20(8)19(7)21(27-29)10-9-16(4)28-17(5)11-15(3)26-28/h11,13-14,16,18H,9-10,12H2,1-8H3,(H,24,25).
What are the key properties of 3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole?
3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole has a molecular weight of 396.58 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylpyrazol-1-yl)butyl]-4,5-dimethyl-1-[1-(5-propan-2-yl-1H-imidazol-2-yl)propan-2-yl]pyrazole is sourced from PubChem (CID 137438701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).