4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

C27H27N7O2 — CID 166600544

IUPAC4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1cn(CC2CC2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C27H27N7O2/c1-17-23(26(35)33(29-17)20-9-5-3-6-10-20)25(22-16-32(31-28-22)15-19-13-14-19)24-18(2)30-34(27(24)36)21-11-7-4-8-12-21/h3-12,16,19,25,29-30H,13-15H2,1-2H3
InChIKeyJQTLDQDSXLQYPP-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.44
Rot. Bonds7

About 4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (PubChem CID 166600544) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
PubChem CID166600544
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
SMILESCc1[nH]n(-c2ccccc2)c(=O)c1C(c1cn(CC2CC2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C27H27N7O2/c1-17-23(26(35)33(29-17)20-9-5-3-6-10-20)25(22-16-32(31-28-22)15-19-13-14-19)24-18(2)30-34(27(24)36)21-11-7-4-8-12-21/h3-12,16,19,25,29-30H,13-15H2,1-2H3
InChIKeyJQTLDQDSXLQYPP-UHFFFAOYSA-N
XLogP3.44
TPSA106.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one (CID 166600544) is 4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1cn(CC2CC2)nn1)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of 4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
The InChIKey is JQTLDQDSXLQYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-17-23(26(35)33(29-17)20-9-5-3-6-10-20)25(22-16-32(31-28-22)15-19-13-14-19)24-18(2)30-34(27(24)36)21-11-7-4-8-12-21/h3-12,16,19,25,29-30H,13-15H2,1-2H3.
What are the key properties of 4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one?
4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one has a molecular weight of 481.56 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyclopropylmethyl)triazol-4-yl]-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 166600544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).