methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate

C25H29N3O3 — CID 18228784

IUPACmethyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3ccccc3C(C)C)cc2)c1C
InChIInChI=1S/C25H29N3O3/c1-16(2)21-8-6-7-9-23(21)26-25(30)19-10-12-20(13-11-19)28-18(4)22(17(3)27-28)14-15-24(29)31-5/h6-13,16H,14-15H2,1-5H3,(H,26,30)
InChIKeyFDGNIHTYGDJVBK-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.97
Rot. Bonds7

About methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate

methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate (PubChem CID 18228784) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
PubChem CID18228784
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Namemethyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3ccccc3C(C)C)cc2)c1C
InChIInChI=1S/C25H29N3O3/c1-16(2)21-8-6-7-9-23(21)26-25(30)19-10-12-20(13-11-19)28-18(4)22(17(3)27-28)14-15-24(29)31-5/h6-13,16H,14-15H2,1-5H3,(H,26,30)
InChIKeyFDGNIHTYGDJVBK-UHFFFAOYSA-N
XLogP4.97
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate (CID 18228784) is methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)Nc3ccccc3C(C)C)cc2)c1C.
What is the InChIKey of methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The InChIKey is FDGNIHTYGDJVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-16(2)21-8-6-7-9-23(21)26-25(30)19-10-12-20(13-11-19)28-18(4)22(17(3)27-28)14-15-24(29)31-5/h6-13,16H,14-15H2,1-5H3,(H,26,30).
What are the key properties of methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate?
methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate has a molecular weight of 419.53 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dimethyl-1-[4-[(2-propan-2-ylphenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 18228784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).