methyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate

C18H21N3O2 — CID 82588073

IUPACmethyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate
SMILESCOC(=O)Cn1nc(C2(c3ccccc3)CC2)c2c1CCNC2
InChIInChI=1S/C18H21N3O2/c1-23-16(22)12-21-15-7-10-19-11-14(15)17(20-21)18(8-9-18)13-5-3-2-4-6-13/h2-6,19H,7-12H2,1H3
InChIKeyNQAWQOAGPZANPV-UHFFFAOYSA-N
MW311.38 g/mol
LogP1.78
Rot. Bonds4

About methyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate

methyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate (PubChem CID 82588073) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate
PubChem CID82588073
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Namemethyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate
SMILESCOC(=O)Cn1nc(C2(c3ccccc3)CC2)c2c1CCNC2
InChIInChI=1S/C18H21N3O2/c1-23-16(22)12-21-15-7-10-19-11-14(15)17(20-21)18(8-9-18)13-5-3-2-4-6-13/h2-6,19H,7-12H2,1H3
InChIKeyNQAWQOAGPZANPV-UHFFFAOYSA-N
XLogP1.78
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate?
The IUPAC name of methyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate (CID 82588073) is methyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate is COC(=O)Cn1nc(C2(c3ccccc3)CC2)c2c1CCNC2.
What is the InChIKey of methyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate?
The InChIKey is NQAWQOAGPZANPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-23-16(22)12-21-15-7-10-19-11-14(15)17(20-21)18(8-9-18)13-5-3-2-4-6-13/h2-6,19H,7-12H2,1H3.
What are the key properties of methyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate?
methyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate has a molecular weight of 311.38 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(1-phenylcyclopropyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetate is sourced from PubChem (CID 82588073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).