ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate

C29H30N4O3 — CID 168886626

IUPACethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2cnn(OCc3ccccc3)c2-c2cccc(-c3ccncc3)c2)CC1
InChIInChI=1S/C29H30N4O3/c1-2-35-29(34)32-17-13-24(14-18-32)27-20-31-33(36-21-22-7-4-3-5-8-22)28(27)26-10-6-9-25(19-26)23-11-15-30-16-12-23/h3-12,15-16,19-20,24H,2,13-14,17-18,21H2,1H3
InChIKeyXCRHXEXERTVYSM-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.58
Rot. Bonds7

About ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate

ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate (PubChem CID 168886626) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate
PubChem CID168886626
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Nameethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(c2cnn(OCc3ccccc3)c2-c2cccc(-c3ccncc3)c2)CC1
InChIInChI=1S/C29H30N4O3/c1-2-35-29(34)32-17-13-24(14-18-32)27-20-31-33(36-21-22-7-4-3-5-8-22)28(27)26-10-6-9-25(19-26)23-11-15-30-16-12-23/h3-12,15-16,19-20,24H,2,13-14,17-18,21H2,1H3
InChIKeyXCRHXEXERTVYSM-UHFFFAOYSA-N
XLogP5.58
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;ethyl 4-(5-methyl-1-phenylmethoxypyrazol-4-yl)piperidine-1-carboxylate
CID 168886594
ethyl 4-(3-phenyl-1-phenylmethoxypyrazol-4-yl)piperidine-1-carboxylate
CID 46204855
ethyl 4-(2,4-dihydroxyphenyl)piperidine-1-carboxylate
CID 46214205
benzyl 4-[5-(4-methylphenyl)-4-pyridin-4-yl-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 164979886
benzyl 4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxylate
CID 67438660
ethyl 4-[1-amino-3-phenylmethoxyimino-3-(3-phenylphenyl)prop-1-en-2-yl]piperidine-1-carboxylate
CID 174064988
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
ethyl 4-(4-pyridin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 78318993
3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate
CID 57155187
benzyl 4-[5-pyridin-4-yl-4-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]piperidine-1-carboxylate
CID 141274437
benzyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 19029125
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate (CID 168886626) is ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(c2cnn(OCc3ccccc3)c2-c2cccc(-c3ccncc3)c2)CC1.
What is the InChIKey of ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate?
The InChIKey is XCRHXEXERTVYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-2-35-29(34)32-17-13-24(14-18-32)27-20-31-33(36-21-22-7-4-3-5-8-22)28(27)26-10-6-9-25(19-26)23-11-15-30-16-12-23/h3-12,15-16,19-20,24H,2,13-14,17-18,21H2,1H3.
What are the key properties of ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate?
ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-phenylmethoxy-5-(3-pyridin-4-ylphenyl)pyrazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 168886626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).