methyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate

C21H25N3O3 — CID 176914511

IUPACmethyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(c2ccc(-c3ccn(C4CCCCO4)n3)nc2)CC1
InChIInChI=1S/C21H25N3O3/c1-26-21(25)16-7-5-15(6-8-16)17-9-10-18(22-14-17)19-11-12-24(23-19)20-4-2-3-13-27-20/h5,9-12,14,16,20H,2-4,6-8,13H2,1H3
InChIKeyHTRDMZRWKYZZFJ-UHFFFAOYSA-N
MW367.45 g/mol
LogP4.00
Rot. Bonds4

About methyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate

methyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate (PubChem CID 176914511) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate
PubChem CID176914511
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)C1CC=C(c2ccc(-c3ccn(C4CCCCO4)n3)nc2)CC1
InChIInChI=1S/C21H25N3O3/c1-26-21(25)16-7-5-15(6-8-16)17-9-10-18(22-14-17)19-11-12-24(23-19)20-4-2-3-13-27-20/h5,9-12,14,16,20H,2-4,6-8,13H2,1H3
InChIKeyHTRDMZRWKYZZFJ-UHFFFAOYSA-N
XLogP4.00
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(6-chloro-3-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 142612409
4-[2-(difluoromethyl)-5-methoxy-4-pyridinyl]-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxylic acid
CID 171490625
methyl 4-pyrazolo[1,5-a]pyridin-4-ylcyclohex-3-ene-1-carboxylate
CID 135240722
ethyl 2-[1-(oxan-2-yl)pyrazol-3-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate
CID 177310331
8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
CID 171590857
2-(difluoromethyl)-4-(3-methoxy-4-pyridinyl)-6-[1-(oxan-2-yl)pyrazol-3-yl]pyridine-3-carboxamide
CID 177235333
2-bromo-5-[1-(oxan-2-yl)pyrazol-3-yl]aniline
CID 169085949
trans-(1R,2R)-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxylic acid
CID 139468907
methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate
CID 139469066
3-chloro-1-(oxan-2-yl)pyrazole
CID 155895541
ethyl 4-(5-fluoro-2-pyridinyl)cyclohex-3-ene-1-carboxylate
CID 58485013
[1-(oxan-2-yl)pyrazol-3-yl]-pyridin-4-ylmethanone
CID 163570904

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate (CID 176914511) is methyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate is COC(=O)C1CC=C(c2ccc(-c3ccn(C4CCCCO4)n3)nc2)CC1.
What is the InChIKey of methyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is HTRDMZRWKYZZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-26-21(25)16-7-5-15(6-8-16)17-9-10-18(22-14-17)19-11-12-24(23-19)20-4-2-3-13-27-20/h5,9-12,14,16,20H,2-4,6-8,13H2,1H3.
What are the key properties of methyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate?
methyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[1-(oxan-2-yl)pyrazol-3-yl]-3-pyridinyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 176914511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).