3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide

C26H29ClN8O2 — CID 118146979

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide
SMILESCCN(CC)CCn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIInChI=1S/C26H29ClN8O2/c1-3-33(4-2)12-13-34-17-20(15-28-34)30-25(36)19-8-7-9-22(14-19)35-18-21(16-29-35)31-26(37)32-24-11-6-5-10-23(24)27/h5-11,14-18H,3-4,12-13H2,1-2H3,(H,30,36)(H2,31,32,37)
InChIKeyRNCWDFDHRZZNLS-UHFFFAOYSA-N
MW521.03 g/mol
LogP4.96
Rot. Bonds10

About 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide (PubChem CID 118146979) has the molecular formula C26H29ClN8O2 and a molecular weight of 521.03 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide
PubChem CID118146979
Molecular FormulaC26H29ClN8O2
Molecular Weight521.03 g/mol
Exact Mass520.21
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide
SMILESCCN(CC)CCn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIInChI=1S/C26H29ClN8O2/c1-3-33(4-2)12-13-34-17-20(15-28-34)30-25(36)19-8-7-9-22(14-19)35-18-21(16-29-35)31-26(37)32-24-11-6-5-10-23(24)27/h5-11,14-18H,3-4,12-13H2,1-2H3,(H,30,36)(H2,31,32,37)
InChIKeyRNCWDFDHRZZNLS-UHFFFAOYSA-N
XLogP4.96
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.03
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide (CID 118146979) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide is CCN(CC)CCn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide?
The InChIKey is RNCWDFDHRZZNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN8O2/c1-3-33(4-2)12-13-34-17-20(15-28-34)30-25(36)19-8-7-9-22(14-19)35-18-21(16-29-35)31-26(37)32-24-11-6-5-10-23(24)27/h5-11,14-18H,3-4,12-13H2,1-2H3,(H,30,36)(H2,31,32,37).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide has a molecular weight of 521.03 g/mol, XLogP of 4.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(diethylamino)ethyl]pyrazol-4-yl]benzamide is sourced from PubChem (CID 118146979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).