4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide

C26H19Cl2N5O2 — CID 71101125

IUPAC4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)cc1
InChIInChI=1S/C26H19Cl2N5O2/c27-19-11-9-18(10-12-19)25-20(13-23(30)34)24(32-33(25)22-4-2-1-3-21(22)28)26(35)31-15-17-7-5-16(14-29)6-8-17/h1-12H,13,15H2,(H2,30,34)(H,31,35)
InChIKeyXBSLPZFPNMDPEG-UHFFFAOYSA-N
MW504.38 g/mol
LogP4.68
Rot. Bonds7

About 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide

4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 71101125) has the molecular formula C26H19Cl2N5O2 and a molecular weight of 504.38 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide
PubChem CID71101125
Molecular FormulaC26H19Cl2N5O2
Molecular Weight504.38 g/mol
Exact Mass503.09
IUPAC Name4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)cc1
InChIInChI=1S/C26H19Cl2N5O2/c27-19-11-9-18(10-12-19)25-20(13-23(30)34)24(32-33(25)22-4-2-1-3-21(22)28)26(35)31-15-17-7-5-16(14-29)6-8-17/h1-12H,13,15H2,(H2,30,34)(H,31,35)
InChIKeyXBSLPZFPNMDPEG-UHFFFAOYSA-N
XLogP4.68
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.38
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide (CID 71101125) is 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide is N#Cc1ccc(CNC(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2CC(N)=O)cc1.
What is the InChIKey of 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is XBSLPZFPNMDPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2N5O2/c27-19-11-9-18(10-12-19)25-20(13-23(30)34)24(32-33(25)22-4-2-1-3-21(22)28)26(35)31-15-17-7-5-16(14-29)6-8-17/h1-12H,13,15H2,(H2,30,34)(H,31,35).
What are the key properties of 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide?
4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 504.38 g/mol, XLogP of 4.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 71101125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).