benzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate

C29H29N5O3 — CID 60604630

IUPACbenzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccncc1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C29H29N5O3/c35-28(24-13-17-33(18-14-24)29(36)37-21-22-7-3-1-4-8-22)31-19-25-20-34(26-9-5-2-6-10-26)32-27(25)23-11-15-30-16-12-23/h1-12,15-16,20,24H,13-14,17-19,21H2,(H,31,35)
InChIKeySXSRCNNPTDQYOV-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.60
Rot. Bonds7

About benzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate

benzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 60604630) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is benzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate
PubChem CID60604630
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Namebenzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate
SMILESO=C(NCc1cn(-c2ccccc2)nc1-c1ccncc1)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C29H29N5O3/c35-28(24-13-17-33(18-14-24)29(36)37-21-22-7-3-1-4-8-22)31-19-25-20-34(26-9-5-2-6-10-26)32-27(25)23-11-15-30-16-12-23/h1-12,15-16,20,24H,13-14,17-19,21H2,(H,31,35)
InChIKeySXSRCNNPTDQYOV-UHFFFAOYSA-N
XLogP4.60
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 49013807
1-(cyclopropanecarbonyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 27864196
4-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-N-phenylpiperidine-1,4-dicarboxamide
CID 27841140
2-phenylmethoxy-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propanamide
CID 49013444
N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide
CID 26456307
(2R,4S)-4-hydroxy-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
CID 124703588
N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 24610629
2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxo-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]acetamide
CID 100610825
benzyl 4-(2-chloroethylcarbamoyl)piperidine-1-carboxylate
CID 3416715
(3S)-N-[(1,3-diphenylpyrazol-4-yl)methyl]oxolane-3-carboxamide
CID 94799862
benzyl 4-[(2-methoxy-2-oxoethyl)carbamoyl]piperidine-1-carboxylate
CID 3776046
benzyl 4-(formamidocarbamoyl)piperidine-1-carboxylate
CID 171405341

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate (CID 60604630) is benzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate is O=C(NCc1cn(-c2ccccc2)nc1-c1ccncc1)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is SXSRCNNPTDQYOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c35-28(24-13-17-33(18-14-24)29(36)37-21-22-7-3-1-4-8-22)31-19-25-20-34(26-9-5-2-6-10-26)32-27(25)23-11-15-30-16-12-23/h1-12,15-16,20,24H,13-14,17-19,21H2,(H,31,35).
What are the key properties of benzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate?
benzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 60604630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).