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

C23H26N4O3 — CID 78809091

IUPACmethyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)N(C)Cc3cccnc3)cc2)c1C
InChIInChI=1S/C23H26N4O3/c1-16-21(11-12-22(28)30-4)17(2)27(25-16)20-9-7-19(8-10-20)23(29)26(3)15-18-6-5-13-24-14-18/h5-10,13-14H,11-12,15H2,1-4H3
InChIKeyBGXVDZPTYYZSKN-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.26
Rot. Bonds7

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

methyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate (PubChem CID 78809091) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
PubChem CID78809091
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Namemethyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)N(C)Cc3cccnc3)cc2)c1C
InChIInChI=1S/C23H26N4O3/c1-16-21(11-12-22(28)30-4)17(2)27(25-16)20-9-7-19(8-10-20)23(29)26(3)15-18-6-5-13-24-14-18/h5-10,13-14H,11-12,15H2,1-4H3
InChIKeyBGXVDZPTYYZSKN-UHFFFAOYSA-N
XLogP3.26
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[3,5-dimethyl-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 39965080
methyl 3-[3,5-dimethyl-1-[4-[methyl-[2-(2-methylphenoxy)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 46637891
methyl 3-[1-[4-(dimethylaminocarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9180457
(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 9065250
methyl 3-[3,5-dimethyl-1-[4-[methyl-[1-(3-nitrophenyl)ethyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 46566229
4-(methoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86977207
methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 9470585
methyl 3-[3,5-dimethyl-1-[4-[(2-oxooxolan-3-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 6734049
methyl 3-[1-[4-(4-benzyl-4-hydroxypiperidine-1-carbonyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 44762522
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
4-tert-butyl-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86932717
methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 18275290

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate (CID 78809091) is methyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)N(C)Cc3cccnc3)cc2)c1C.
What is the InChIKey of methyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate?
The InChIKey is BGXVDZPTYYZSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16-21(11-12-22(28)30-4)17(2)27(25-16)20-9-7-19(8-10-20)23(29)26(3)15-18-6-5-13-24-14-18/h5-10,13-14H,11-12,15H2,1-4H3.
What are the key properties of methyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate?
methyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate has a molecular weight of 406.49 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-dimethyl-1-[4-[methyl(pyridin-3-ylmethyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 78809091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).