(1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane

C30H38N4O4 — CID 157109060

IUPAC(1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane
SMILESC1CCOC1.CCOC(=O)c1nn(Cc2ccccc2)cc1C.Cc1cn(Cc2ccccc2)nc1CO
InChIInChI=1S/C14H16N2O2.C12H14N2O.C4H8O/c1-3-18-14(17)13-11(2)9-16(15-13)10-12-7-5-4-6-8-12;1-10-7-14(13-12(10)9-15)8-11-5-3-2-4-6-11;1-2-4-5-3-1/h4-9H,3,10H2,1-2H3;2-7,15H,8-9H2,1H3;1-4H2
InChIKeyAGQCVDVFMLZIOC-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.95
Rot. Bonds7

About (1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane

(1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane (PubChem CID 157109060) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is (1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane.

Molecular Properties

Compound Name(1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane
PubChem CID157109060
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC Name(1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane
SMILESC1CCOC1.CCOC(=O)c1nn(Cc2ccccc2)cc1C.Cc1cn(Cc2ccccc2)nc1CO
InChIInChI=1S/C14H16N2O2.C12H14N2O.C4H8O/c1-3-18-14(17)13-11(2)9-16(15-13)10-12-7-5-4-6-8-12;1-10-7-14(13-12(10)9-15)8-11-5-3-2-4-6-11;1-2-4-5-3-1/h4-9H,3,10H2,1-2H3;2-7,15H,8-9H2,1H3;1-4H2
InChIKeyAGQCVDVFMLZIOC-UHFFFAOYSA-N
XLogP4.95
TPSA91.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 1-benzyl-4-chloropyrazole-3-carboxylate
CID 130298994
ethyl 1-benzyl-3-(2-oxoethyl)pyrazole-4-carboxylate
CID 135308878
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 126676525
diethyl 1-benzyl-4-iodopyrazole-3,5-dicarboxylate
CID 135309002
ethyl 4-amino-1-(2-phenylethyl)pyrazole-3-carboxylate
CID 107345048
methyl 1-[(4-fluorophenyl)methyl]-4-methylpyrazole-3-carboxylate
CID 130267404
ethyl 1-benzyl-5,5-difluoro-4-hydroxy-2,6-dihydropyridine-3-carboxylate;oxolane
CID 90030612
ethyl 3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrazole-4-carboxylate
CID 66668814
ethyl 1-benzyl-3-(prop-2-enylcarbamoylamino)pyrazole-4-carboxylate
CID 22101111
ethyl 1-benzyl-3-(4-fluorophenyl)pyrazole-4-carboxylate
CID 69209130
ethyl 1-benzyl-3-(4-phenyltriazol-1-yl)pyrazole-4-carboxylate
CID 170459276
ethyl 1-benzyl-3-(tert-butylcarbamoylamino)pyrazole-4-carboxylate
CID 22101122

Frequently Asked Questions

What is the IUPAC name of (1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane?
The IUPAC name of (1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane (CID 157109060) is (1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane.
What is the SMILES notation for (1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane?
The canonical SMILES for (1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane is C1CCOC1.CCOC(=O)c1nn(Cc2ccccc2)cc1C.Cc1cn(Cc2ccccc2)nc1CO.
What is the InChIKey of (1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane?
The InChIKey is AGQCVDVFMLZIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2.C12H14N2O.C4H8O/c1-3-18-14(17)13-11(2)9-16(15-13)10-12-7-5-4-6-8-12;1-10-7-14(13-12(10)9-15)8-11-5-3-2-4-6-11;1-2-4-5-3-1/h4-9H,3,10H2,1-2H3;2-7,15H,8-9H2,1H3;1-4H2.
What are the key properties of (1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane?
(1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane has a molecular weight of 518.66 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzyl-4-methylpyrazol-3-yl)methanol;ethyl 1-benzyl-4-methylpyrazole-3-carboxylate;oxolane is sourced from PubChem (CID 157109060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).