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

C23H27ClN6O2 — CID 118720657

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1
InChIInChI=1S/C23H27ClN6O2/c1-3-29(4-2)13-12-25-22(31)17-8-7-9-19(14-17)30-16-18(15-26-30)27-23(32)28-21-11-6-5-10-20(21)24/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,25,31)(H2,27,28,32)
InChIKeyWPHKXBQJXHEIBX-UHFFFAOYSA-N
MW454.96 g/mol
LogP4.24
Rot. Bonds9

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

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 118720657) has the molecular formula C23H27ClN6O2 and a molecular weight of 454.96 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide
PubChem CID118720657
Molecular FormulaC23H27ClN6O2
Molecular Weight454.96 g/mol
Exact Mass454.19
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1
InChIInChI=1S/C23H27ClN6O2/c1-3-29(4-2)13-12-25-22(31)17-8-7-9-19(14-17)30-16-18(15-26-30)27-23(32)28-21-11-6-5-10-20(21)24/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,25,31)(H2,27,28,32)
InChIKeyWPHKXBQJXHEIBX-UHFFFAOYSA-N
XLogP4.24
TPSA91.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide (CID 118720657) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide is CCN(CC)CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is WPHKXBQJXHEIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN6O2/c1-3-29(4-2)13-12-25-22(31)17-8-7-9-19(14-17)30-16-18(15-26-30)27-23(32)28-21-11-6-5-10-20(21)24/h5-11,14-16H,3-4,12-13H2,1-2H3,(H,25,31)(H2,27,28,32).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 454.96 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 118720657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).