tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

C31H45N5O3 — CID 92504831

IUPACtert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(-n2ncc(C(=O)NC[C@H]3CCN(C4CCCC4)C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C31H45N5O3/c1-22-9-11-26(12-10-22)36-28(24-14-17-34(18-15-24)30(38)39-31(2,3)4)27(20-33-36)29(37)32-19-23-13-16-35(21-23)25-7-5-6-8-25/h9-12,20,23-25H,5-8,13-19,21H2,1-4H3,(H,32,37)/t23-/m1/s1
InChIKeyRSRYHHVWRVHOGF-HSZRJFAPSA-N
MW535.73 g/mol
LogP5.29
Rot. Bonds6

About tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 92504831) has the molecular formula C31H45N5O3 and a molecular weight of 535.73 g/mol. Its IUPAC name is tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID92504831
Molecular FormulaC31H45N5O3
Molecular Weight535.73 g/mol
Exact Mass535.35
IUPAC Nametert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(-n2ncc(C(=O)NC[C@H]3CCN(C4CCCC4)C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C31H45N5O3/c1-22-9-11-26(12-10-22)36-28(24-14-17-34(18-15-24)30(38)39-31(2,3)4)27(20-33-36)29(37)32-19-23-13-16-35(21-23)25-7-5-6-8-25/h9-12,20,23-25H,5-8,13-19,21H2,1-4H3,(H,32,37)/t23-/m1/s1
InChIKeyRSRYHHVWRVHOGF-HSZRJFAPSA-N
XLogP5.29
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[(1-cyclopentylpyrrolidin-3-yl)methylcarbamoyl]-1-methylpyrazol-5-yl]piperidine-1-carboxylate
CID 46280589
tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280959
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46253477
tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280535
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 98283377
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280412
tert-butyl 4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280945
tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280948
tert-butyl 4-[4-(cyclohexylcarbamoyl)-1-(3,4-dimethylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280606
tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 122175656
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 92504831) is tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is Cc1ccc(-n2ncc(C(=O)NC[C@H]3CCN(C4CCCC4)C3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is RSRYHHVWRVHOGF-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H45N5O3/c1-22-9-11-26(12-10-22)36-28(24-14-17-34(18-15-24)30(38)39-31(2,3)4)27(20-33-36)29(37)32-19-23-13-16-35(21-23)25-7-5-6-8-25/h9-12,20,23-25H,5-8,13-19,21H2,1-4H3,(H,32,37)/t23-/m1/s1.
What are the key properties of tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 535.73 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 92504831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).