3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide

C22H20ClN7O2 — CID 118146874

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide
SMILESCc1nn(C)cc1NC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1
InChIInChI=1S/C22H20ClN7O2/c1-14-20(13-29(2)28-14)26-21(31)15-6-5-7-17(10-15)30-12-16(11-24-30)25-22(32)27-19-9-4-3-8-18(19)23/h3-13H,1-2H3,(H,26,31)(H2,25,27,32)
InChIKeyJPFBEXNTFDBDPO-UHFFFAOYSA-N
MW449.90 g/mol
LogP4.46
Rot. Bonds5

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

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide (PubChem CID 118146874) has the molecular formula C22H20ClN7O2 and a molecular weight of 449.90 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide
PubChem CID118146874
Molecular FormulaC22H20ClN7O2
Molecular Weight449.90 g/mol
Exact Mass449.14
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide
SMILESCc1nn(C)cc1NC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1
InChIInChI=1S/C22H20ClN7O2/c1-14-20(13-29(2)28-14)26-21(31)15-6-5-7-17(10-15)30-12-16(11-24-30)25-22(32)27-19-9-4-3-8-18(19)23/h3-13H,1-2H3,(H,26,31)(H2,25,27,32)
InChIKeyJPFBEXNTFDBDPO-UHFFFAOYSA-N
XLogP4.46
TPSA105.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide (CID 118146874) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide is Cc1nn(C)cc1NC(=O)c1cccc(-n2cc(NC(=O)Nc3ccccc3Cl)cn2)c1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide?
The InChIKey is JPFBEXNTFDBDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2/c1-14-20(13-29(2)28-14)26-21(31)15-6-5-7-17(10-15)30-12-16(11-24-30)25-22(32)27-19-9-4-3-8-18(19)23/h3-13H,1-2H3,(H,26,31)(H2,25,27,32).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide has a molecular weight of 449.90 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)benzamide is sourced from PubChem (CID 118146874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).