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

C25H27ClN8O2 — CID 122632845

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]benzamide
SMILESCc1nn(CCN(C)C)cc1NC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1
InChIInChI=1S/C25H27ClN8O2/c1-17-23(16-33(31-17)12-11-32(2)3)29-24(35)18-7-6-8-20(13-18)34-15-19(14-27-34)28-25(36)30-22-10-5-4-9-21(22)26/h4-10,13-16H,11-12H2,1-3H3,(H,29,35)(H2,28,30,36)
InChIKeyVGNMBLVDELNUBH-UHFFFAOYSA-N
MW507.00 g/mol
LogP4.49
Rot. Bonds8

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

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]benzamide (PubChem CID 122632845) has the molecular formula C25H27ClN8O2 and a molecular weight of 507.00 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]benzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]benzamide
PubChem CID122632845
Molecular FormulaC25H27ClN8O2
Molecular Weight507.00 g/mol
Exact Mass506.19
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]benzamide
SMILESCc1nn(CCN(C)C)cc1NC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1
InChIInChI=1S/C25H27ClN8O2/c1-17-23(16-33(31-17)12-11-32(2)3)29-24(35)18-7-6-8-20(13-18)34-15-19(14-27-34)28-25(36)30-22-10-5-4-9-21(22)26/h4-10,13-16H,11-12H2,1-3H3,(H,29,35)(H2,28,30,36)
InChIKeyVGNMBLVDELNUBH-UHFFFAOYSA-N
XLogP4.49
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.00
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]benzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]benzamide (CID 122632845) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]benzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]benzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]benzamide is Cc1nn(CCN(C)C)cc1NC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]benzamide?
The InChIKey is VGNMBLVDELNUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN8O2/c1-17-23(16-33(31-17)12-11-32(2)3)29-24(35)18-7-6-8-20(13-18)34-15-19(14-27-34)28-25(36)30-22-10-5-4-9-21(22)26/h4-10,13-16H,11-12H2,1-3H3,(H,29,35)(H2,28,30,36).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]benzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]benzamide has a molecular weight of 507.00 g/mol, XLogP of 4.49, 8 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-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]benzamide is sourced from PubChem (CID 122632845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).