1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide

C21H20ClN5O2 — CID 49160499

IUPAC1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C1CN(c2ccc(CNC(=O)c3cnn(-c4ccccc4Cl)c3)cc2)CCN1
InChIInChI=1S/C21H20ClN5O2/c22-18-3-1-2-4-19(18)27-13-16(12-25-27)21(29)24-11-15-5-7-17(8-6-15)26-10-9-23-20(28)14-26/h1-8,12-13H,9-11,14H2,(H,23,28)(H,24,29)
InChIKeyFPZJKNNSAGAREM-UHFFFAOYSA-N
MW409.88 g/mol
LogP2.39
Rot. Bonds5

About 1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide

1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 49160499) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID49160499
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
SMILESO=C1CN(c2ccc(CNC(=O)c3cnn(-c4ccccc4Cl)c3)cc2)CCN1
InChIInChI=1S/C21H20ClN5O2/c22-18-3-1-2-4-19(18)27-13-16(12-25-27)21(29)24-11-15-5-7-17(8-6-15)26-10-9-23-20(28)14-26/h1-8,12-13H,9-11,14H2,(H,23,28)(H,24,29)
InChIKeyFPZJKNNSAGAREM-UHFFFAOYSA-N
XLogP2.39
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 47047182
(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 46461930
6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55681414
2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide
CID 55664223
1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46480448
2-tert-butyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 47724081
1-benzyl-2-methyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954064
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 53498310
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 46443063
1-ethyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]indole-2-carboxamide
CID 55959478
1-(furan-2-ylmethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 38285248

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide (CID 49160499) is 1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide is O=C1CN(c2ccc(CNC(=O)c3cnn(-c4ccccc4Cl)c3)cc2)CCN1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is FPZJKNNSAGAREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c22-18-3-1-2-4-19(18)27-13-16(12-25-27)21(29)24-11-15-5-7-17(8-6-15)26-10-9-23-20(28)14-26/h1-8,12-13H,9-11,14H2,(H,23,28)(H,24,29).
What are the key properties of 1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide?
1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 409.88 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 49160499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).