N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide

C27H34ClN5O — CID 51349331

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H34ClN5O/c1-27(2,3)33-25(22-9-11-23(28)12-10-22)19-24(30-33)26(34)29-13-14-31-15-17-32(18-16-31)20-21-7-5-4-6-8-21/h4-12,19H,13-18,20H2,1-3H3,(H,29,34)
InChIKeyAPEXRCGOWJPMNC-UHFFFAOYSA-N
MW480.06 g/mol
LogP4.51
Rot. Bonds7

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide (PubChem CID 51349331) has the molecular formula C27H34ClN5O and a molecular weight of 480.06 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide
PubChem CID51349331
Molecular FormulaC27H34ClN5O
Molecular Weight480.06 g/mol
Exact Mass479.25
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide
SMILESCC(C)(C)n1nc(C(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C27H34ClN5O/c1-27(2,3)33-25(22-9-11-23(28)12-10-22)19-24(30-33)26(34)29-13-14-31-15-17-32(18-16-31)20-21-7-5-4-6-8-21/h4-12,19H,13-18,20H2,1-3H3,(H,29,34)
InChIKeyAPEXRCGOWJPMNC-UHFFFAOYSA-N
XLogP4.51
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.06
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-benzylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 39984129
1-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-phenyl-N-(2-pyrrolidin-1-ylethyl)pyrazole-3-carboxamide
CID 17039133
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-chloro-4,5-difluorobenzamide
CID 39985361
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3,4-dichlorophenyl)acetamide
CID 39302925
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-bromo-2-fluorobenzamide
CID 39301758
(2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride
CID 119900995
N-[4-(4-benzylpiperazin-1-yl)butyl]pyridine-2-carboxamide
CID 55932888
1-tert-butyl-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-propan-2-ylpyrazole-3-carboxamide
CID 55851209
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-bromobenzamide
CID 14762566
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 39985567
5-(4-chlorophenyl)-N-[2-(dimethylamino)ethyl]-1-methylpyrazole-3-carboxamide
CID 110336233
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-phenylpyrazole-4-carboxamide
CID 39302351

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide (CID 51349331) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide is CC(C)(C)n1nc(C(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide?
The InChIKey is APEXRCGOWJPMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O/c1-27(2,3)33-25(22-9-11-23(28)12-10-22)19-24(30-33)26(34)29-13-14-31-15-17-32(18-16-31)20-21-7-5-4-6-8-21/h4-12,19H,13-18,20H2,1-3H3,(H,29,34).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide has a molecular weight of 480.06 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-1-tert-butyl-5-(4-chlorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 51349331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).