1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide

C23H25N5O2 — CID 78876541

IUPAC1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(N3CCNC(=O)C3)cc2)cnn1Cc1ccccc1
InChIInChI=1S/C23H25N5O2/c1-2-21-20(14-25-28(21)15-17-6-4-3-5-7-17)23(30)26-18-8-10-19(11-9-18)27-13-12-24-22(29)16-27/h3-11,14H,2,12-13,15-16H2,1H3,(H,24,29)(H,26,30)
InChIKeySNMRZDYFWOLEOM-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.68
Rot. Bonds6

About 1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide

1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide (PubChem CID 78876541) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide
PubChem CID78876541
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide
SMILESCCc1c(C(=O)Nc2ccc(N3CCNC(=O)C3)cc2)cnn1Cc1ccccc1
InChIInChI=1S/C23H25N5O2/c1-2-21-20(14-25-28(21)15-17-6-4-3-5-7-17)23(30)26-18-8-10-19(11-9-18)27-13-12-24-22(29)16-27/h3-11,14H,2,12-13,15-16H2,1H3,(H,24,29)(H,26,30)
InChIKeySNMRZDYFWOLEOM-UHFFFAOYSA-N
XLogP2.68
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl N-[4-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]phenyl]carbamate
CID 78890376
(1-benzyl-5-ethylpyrazol-4-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 78873933
1-(1-benzylpiperidin-4-yl)-3-[4-(3-oxopiperazin-1-yl)phenyl]urea
CID 47039739
1-benzyl-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-5-ethylpyrazole-4-carboxamide
CID 78873511
1-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrrole-2-carboxamide
CID 78875733
1-benzyl-N-(2-bromophenyl)-5-ethylpyrazole-4-carboxamide
CID 78874152
1-benzyl-5-ethyl-N-[2-methyl-5-(phenylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 78887495
1-benzyl-N-[4-(1-cyclopropyltetrazol-5-yl)phenyl]-5-ethylpyrazole-4-carboxamide
CID 78873492
1-benzyl-5-ethyl-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-4-carboxamide
CID 78873548
N-(3-acetamido-4-methoxyphenyl)-1-benzyl-5-ethylpyrazole-4-carboxamide
CID 78873610
3-hydroxy-N-[4-(3-oxopiperazin-1-yl)phenyl]pyridine-2-carboxamide
CID 51105836
5-methyl-N-[4-(3-oxopiperazin-1-yl)phenyl]furan-2-carboxamide
CID 46473375

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide (CID 78876541) is 1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide is CCc1c(C(=O)Nc2ccc(N3CCNC(=O)C3)cc2)cnn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide?
The InChIKey is SNMRZDYFWOLEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-2-21-20(14-25-28(21)15-17-6-4-3-5-7-17)23(30)26-18-8-10-19(11-9-18)27-13-12-24-22(29)16-27/h3-11,14H,2,12-13,15-16H2,1H3,(H,24,29)(H,26,30).
What are the key properties of 1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide?
1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide has a molecular weight of 403.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-ethyl-N-[4-(3-oxopiperazin-1-yl)phenyl]pyrazole-4-carboxamide is sourced from PubChem (CID 78876541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).