benzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C20H25N3O3 — CID 171506452

IUPACbenzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1[nH]nc(CCCO)c1C1=CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H25N3O3/c1-15-19(18(22-21-15)8-5-13-24)17-9-11-23(12-10-17)20(25)26-14-16-6-3-2-4-7-16/h2-4,6-7,9,24H,5,8,10-14H2,1H3,(H,21,22)
InChIKeyLEDNQHUIMRDNAS-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.07
Rot. Bonds6

About benzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 171506452) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is benzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID171506452
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Namebenzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1[nH]nc(CCCO)c1C1=CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C20H25N3O3/c1-15-19(18(22-21-15)8-5-13-24)17-9-11-23(12-10-17)20(25)26-14-16-6-3-2-4-7-16/h2-4,6-7,9,24H,5,8,10-14H2,1H3,(H,21,22)
InChIKeyLEDNQHUIMRDNAS-UHFFFAOYSA-N
XLogP3.07
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 171506452) is benzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1[nH]nc(CCCO)c1C1=CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LEDNQHUIMRDNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15-19(18(22-21-15)8-5-13-24)17-9-11-23(12-10-17)20(25)26-14-16-6-3-2-4-7-16/h2-4,6-7,9,24H,5,8,10-14H2,1H3,(H,21,22).
What are the key properties of benzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(3-hydroxypropyl)-5-methyl-1H-pyrazol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 171506452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).