tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

C32H41ClN6O3 — CID 46280439

IUPACtert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCN(c4ccccc4)CC3)cnn2-c2ccccc2Cl)CC1
InChIInChI=1S/C32H41ClN6O3/c1-32(2,3)42-31(41)38-16-13-24(14-17-38)29-26(23-35-39(29)28-12-8-7-11-27(28)33)30(40)34-15-18-36-19-21-37(22-20-36)25-9-5-4-6-10-25/h4-12,23-24H,13-22H2,1-3H3,(H,34,40)
InChIKeyPLFGUNRLUYDCRX-UHFFFAOYSA-N
MW593.17 g/mol
LogP5.19
Rot. Bonds7

About tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46280439) has the molecular formula C32H41ClN6O3 and a molecular weight of 593.17 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46280439
Molecular FormulaC32H41ClN6O3
Molecular Weight593.17 g/mol
Exact Mass592.29
IUPAC Nametert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCN(c4ccccc4)CC3)cnn2-c2ccccc2Cl)CC1
InChIInChI=1S/C32H41ClN6O3/c1-32(2,3)42-31(41)38-16-13-24(14-17-38)29-26(23-35-39(29)28-12-8-7-11-27(28)33)30(40)34-15-18-36-19-21-37(22-20-36)25-9-5-4-6-10-25/h4-12,23-24H,13-22H2,1-3H3,(H,34,40)
InChIKeyPLFGUNRLUYDCRX-UHFFFAOYSA-N
XLogP5.19
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.17
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[1-(4-fluorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280417
tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281345
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-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280421
tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280427
tert-butyl 4-[1-(4-methoxyphenyl)-4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281244
tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281061
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281471
tert-butyl 4-[3-[(5-ethyl-1-phenylpyrazole-4-carbonyl)amino]propyl]piperazine-1-carboxylate
CID 55866016
tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 122175656
1-(4-methylphenyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20918588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46280439) is tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCN(c4ccccc4)CC3)cnn2-c2ccccc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is PLFGUNRLUYDCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41ClN6O3/c1-32(2,3)42-31(41)38-16-13-24(14-17-38)29-26(23-35-39(29)28-12-8-7-11-27(28)33)30(40)34-15-18-36-19-21-37(22-20-36)25-9-5-4-6-10-25/h4-12,23-24H,13-22H2,1-3H3,(H,34,40).
What are the key properties of tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 593.17 g/mol, XLogP of 5.19, 7 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-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46280439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).