tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

C35H46ClN5O4 — CID 46280427

IUPACtert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CCN2CCC(CNC(=O)c3cnn(-c4ccccc4Cl)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C35H46ClN5O4/c1-35(2,3)45-34(43)40-21-16-27(17-22-40)32-29(24-38-41(32)31-8-6-5-7-30(31)36)33(42)37-23-26-14-19-39(20-15-26)18-13-25-9-11-28(44-4)12-10-25/h5-12,24,26-27H,13-23H2,1-4H3,(H,37,42)
InChIKeyAABOVQBGEMBPCR-UHFFFAOYSA-N
MW636.24 g/mol
LogP6.33
Rot. Bonds9

About tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46280427) has the molecular formula C35H46ClN5O4 and a molecular weight of 636.24 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46280427
Molecular FormulaC35H46ClN5O4
Molecular Weight636.24 g/mol
Exact Mass635.32
IUPAC Nametert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CCN2CCC(CNC(=O)c3cnn(-c4ccccc4Cl)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1
InChIInChI=1S/C35H46ClN5O4/c1-35(2,3)45-34(43)40-21-16-27(17-22-40)32-29(24-38-41(32)31-8-6-5-7-30(31)36)33(42)37-23-26-14-19-39(20-15-26)18-13-25-9-11-28(44-4)12-10-25/h5-12,24,26-27H,13-23H2,1-4H3,(H,37,42)
InChIKeyAABOVQBGEMBPCR-UHFFFAOYSA-N
XLogP6.33
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.24
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[1-tert-butyl-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280448
tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281345
tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280439
tert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280421
tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 122175656
tert-butyl 4-[1-(4-methoxyphenyl)-4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281244
tert-butyl 4-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281245
tert-butyl 4-[4-[(3-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 46281317
tert-butyl 4-[1-(3-chlorophenyl)-4-(2-pyrrolidin-1-ylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280505
tert-butyl 4-[1-(3-chlorophenyl)-4-(2-piperidin-1-ylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280506
tert-butyl 4-[1-(3-chloro-4-methylphenyl)-4-[(4-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256710
tert-butyl 4-[4-[(3-chloro-4-methoxyphenyl)carbamoyl]-1-(3-chloro-2-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46280427) is tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is COc1ccc(CCN2CCC(CNC(=O)c3cnn(-c4ccccc4Cl)c3C3CCN(C(=O)OC(C)(C)C)CC3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is AABOVQBGEMBPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46ClN5O4/c1-35(2,3)45-34(43)40-21-16-27(17-22-40)32-29(24-38-41(32)31-8-6-5-7-30(31)36)33(42)37-23-26-14-19-39(20-15-26)18-13-25-9-11-28(44-4)12-10-25/h5-12,24,26-27H,13-23H2,1-4H3,(H,37,42).
What are the key properties of tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 636.24 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46280427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).