3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide

C22H18ClN7O2 — CID 118144359

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIInChI=1S/C22H18ClN7O2/c1-14-24-10-16(11-25-14)27-21(31)15-5-4-6-18(9-15)30-13-17(12-26-30)28-22(32)29-20-8-3-2-7-19(20)23/h2-13H,1H3,(H,27,31)(H2,28,29,32)
InChIKeySRJUPLSEYKRYTF-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.52
Rot. Bonds5

About 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide (PubChem CID 118144359) has the molecular formula C22H18ClN7O2 and a molecular weight of 447.89 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide
PubChem CID118144359
Molecular FormulaC22H18ClN7O2
Molecular Weight447.89 g/mol
Exact Mass447.12
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide
SMILESCc1ncc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1
InChIInChI=1S/C22H18ClN7O2/c1-14-24-10-16(11-25-14)27-21(31)15-5-4-6-18(9-15)30-13-17(12-26-30)28-22(32)29-20-8-3-2-7-19(20)23/h2-13H,1H3,(H,27,31)(H2,28,29,32)
InChIKeySRJUPLSEYKRYTF-UHFFFAOYSA-N
XLogP4.52
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.52
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-(2-methylpyrimidin-5-yl)benzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide (CID 118144359) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide is Cc1ncc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)cn1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide?
The InChIKey is SRJUPLSEYKRYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O2/c1-14-24-10-16(11-25-14)27-21(31)15-5-4-6-18(9-15)30-13-17(12-26-30)28-22(32)29-20-8-3-2-7-19(20)23/h2-13H,1H3,(H,27,31)(H2,28,29,32).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methylpyrimidin-5-yl)benzamide has a molecular weight of 447.89 g/mol, XLogP of 4.52, 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-(2-methylpyrimidin-5-yl)benzamide is sourced from PubChem (CID 118144359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).