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

C24H34N4O3 — CID 9293084

IUPACmethyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
SMILESCCCN1CCC(NC(=O)c2ccc(-n3nc(C)c(CCC(=O)OC)c3C)cc2)CC1
InChIInChI=1S/C24H34N4O3/c1-5-14-27-15-12-20(13-16-27)25-24(30)19-6-8-21(9-7-19)28-18(3)22(17(2)26-28)10-11-23(29)31-4/h6-9,20H,5,10-16H2,1-4H3,(H,25,30)
InChIKeyGJVDUMKUXZKXNU-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.20
Rot. Bonds8

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

methyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate (PubChem CID 9293084) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
PubChem CID9293084
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Namemethyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
SMILESCCCN1CCC(NC(=O)c2ccc(-n3nc(C)c(CCC(=O)OC)c3C)cc2)CC1
InChIInChI=1S/C24H34N4O3/c1-5-14-27-15-12-20(13-16-27)25-24(30)19-6-8-21(9-7-19)28-18(3)22(17(2)26-28)10-11-23(29)31-4/h6-9,20H,5,10-16H2,1-4H3,(H,25,30)
InChIKeyGJVDUMKUXZKXNU-UHFFFAOYSA-N
XLogP3.20
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate (CID 9293084) is methyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate is CCCN1CCC(NC(=O)c2ccc(-n3nc(C)c(CCC(=O)OC)c3C)cc2)CC1.
What is the InChIKey of methyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The InChIKey is GJVDUMKUXZKXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-5-14-27-15-12-20(13-16-27)25-24(30)19-6-8-21(9-7-19)28-18(3)22(17(2)26-28)10-11-23(29)31-4/h6-9,20H,5,10-16H2,1-4H3,(H,25,30).
What are the key properties of methyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate?
methyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate has a molecular weight of 426.56 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 9293084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).