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

C21H18ClN7O2 — CID 118144281

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIInChI=1S/C21H18ClN7O2/c1-28-12-15(10-23-28)25-20(30)14-5-4-6-17(9-14)29-13-16(11-24-29)26-21(31)27-19-8-3-2-7-18(19)22/h2-13H,1H3,(H,25,30)(H2,26,27,31)
InChIKeyUVNAKPQGTLWFDT-UHFFFAOYSA-N
MW435.88 g/mol
LogP4.16
Rot. Bonds5

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

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)benzamide (PubChem CID 118144281) has the molecular formula C21H18ClN7O2 and a molecular weight of 435.88 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)benzamide
PubChem CID118144281
Molecular FormulaC21H18ClN7O2
Molecular Weight435.88 g/mol
Exact Mass435.12
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)benzamide
SMILESCn1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIInChI=1S/C21H18ClN7O2/c1-28-12-15(10-23-28)25-20(30)14-5-4-6-17(9-14)29-13-16(11-24-29)26-21(31)27-19-8-3-2-7-18(19)22/h2-13H,1H3,(H,25,30)(H2,26,27,31)
InChIKeyUVNAKPQGTLWFDT-UHFFFAOYSA-N
XLogP4.16
TPSA105.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 54.16
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-methylpyrazol-4-yl)benzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)benzamide (CID 118144281) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)benzamide is Cn1cc(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-methylpyrazol-4-yl)benzamide?
The InChIKey is UVNAKPQGTLWFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN7O2/c1-28-12-15(10-23-28)25-20(30)14-5-4-6-17(9-14)29-13-16(11-24-29)26-21(31)27-19-8-3-2-7-18(19)22/h2-13H,1H3,(H,25,30)(H2,26,27,31).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)benzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methylpyrazol-4-yl)benzamide has a molecular weight of 435.88 g/mol, XLogP of 4.16, 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-methylpyrazol-4-yl)benzamide is sourced from PubChem (CID 118144281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).