benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate

C31H33N3O5 — CID 145464458

IUPACbenzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2c(CO)c(C3CCN(C(=O)OCc4ccccc4)CC3)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H33N3O5/c1-37-26-12-8-24(9-13-26)30-28(20-35)29(32-34(30)25-10-14-27(38-2)15-11-25)23-16-18-33(19-17-23)31(36)39-21-22-6-4-3-5-7-22/h3-15,23,35H,16-21H2,1-2H3
InChIKeyNVCQMDBRRYMRSA-UHFFFAOYSA-N
MW527.62 g/mol
LogP5.57
Rot. Bonds8

About benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate

benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate (PubChem CID 145464458) has the molecular formula C31H33N3O5 and a molecular weight of 527.62 g/mol. Its IUPAC name is benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate
PubChem CID145464458
Molecular FormulaC31H33N3O5
Molecular Weight527.62 g/mol
Exact Mass527.24
IUPAC Namebenzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2c(CO)c(C3CCN(C(=O)OCc4ccccc4)CC3)nn2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C31H33N3O5/c1-37-26-12-8-24(9-13-26)30-28(20-35)29(32-34(30)25-10-14-27(38-2)15-11-25)23-16-18-33(19-17-23)31(36)39-21-22-6-4-3-5-7-22/h3-15,23,35H,16-21H2,1-2H3
InChIKeyNVCQMDBRRYMRSA-UHFFFAOYSA-N
XLogP5.57
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[4-fluoro-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 145464557
4-[4-amino-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-N-hydroxy-N-methylpiperidine-1-carboxamide
CID 145464423
3-[1-[hydroxy(methyl)carbamoyl]piperidin-4-yl]-1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazole-4-carboxylic acid
CID 145464425
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-[(4-methoxyphenyl)carbamoyl]piperidine-1-carboxylate
CID 75365770
benzyl 4-[1-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]azetidin-3-yl]oxypiperidine-1-carboxylate
CID 146404562
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
benzyl 4-[(2-methoxy-2-oxoethyl)amino]piperidine-1-carboxylate
CID 163554835
CID 90350135
CID 90350135
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[ethyl(methylsulfanyl)amino]piperidine-1-carboxylate
CID 143775945

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate (CID 145464458) is benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate is COc1ccc(-c2c(CO)c(C3CCN(C(=O)OCc4ccccc4)CC3)nn2-c2ccc(OC)cc2)cc1.
What is the InChIKey of benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate?
The InChIKey is NVCQMDBRRYMRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O5/c1-37-26-12-8-24(9-13-26)30-28(20-35)29(32-34(30)25-10-14-27(38-2)15-11-25)23-16-18-33(19-17-23)31(36)39-21-22-6-4-3-5-7-22/h3-15,23,35H,16-21H2,1-2H3.
What are the key properties of benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate?
benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate has a molecular weight of 527.62 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(hydroxymethyl)-1,5-bis(4-methoxyphenyl)pyrazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 145464458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).