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

C20H17ClN8O2 — CID 118146873

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide
SMILESCn1cnc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)n1
InChIInChI=1S/C20H17ClN8O2/c1-28-12-22-19(27-28)26-18(30)13-5-4-6-15(9-13)29-11-14(10-23-29)24-20(31)25-17-8-3-2-7-16(17)21/h2-12H,1H3,(H2,24,25,31)(H,26,27,30)
InChIKeyWWNTZNJRZKYEDT-UHFFFAOYSA-N
MW436.86 g/mol
LogP3.55
Rot. Bonds5

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

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide (PubChem CID 118146873) has the molecular formula C20H17ClN8O2 and a molecular weight of 436.86 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide
PubChem CID118146873
Molecular FormulaC20H17ClN8O2
Molecular Weight436.86 g/mol
Exact Mass436.12
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide
SMILESCn1cnc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)n1
InChIInChI=1S/C20H17ClN8O2/c1-28-12-22-19(27-28)26-18(30)13-5-4-6-15(9-13)29-11-14(10-23-29)24-20(31)25-17-8-3-2-7-16(17)21/h2-12H,1H3,(H2,24,25,31)(H,26,27,30)
InChIKeyWWNTZNJRZKYEDT-UHFFFAOYSA-N
XLogP3.55
TPSA118.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 53.55
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-methyl-1,2,4-triazol-3-yl)benzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide (CID 118146873) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide is Cn1cnc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)n1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide?
The InChIKey is WWNTZNJRZKYEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN8O2/c1-28-12-22-19(27-28)26-18(30)13-5-4-6-15(9-13)29-11-14(10-23-29)24-20(31)25-17-8-3-2-7-16(17)21/h2-12H,1H3,(H2,24,25,31)(H,26,27,30).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(1-methyl-1,2,4-triazol-3-yl)benzamide has a molecular weight of 436.86 g/mol, XLogP of 3.55, 5 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-methyl-1,2,4-triazol-3-yl)benzamide is sourced from PubChem (CID 118146873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).