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

C23H19ClN6O2 — CID 87057579

IUPAC3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)ccn1
InChIInChI=1S/C23H19ClN6O2/c1-15-11-17(9-10-25-15)27-22(31)16-5-4-6-19(12-16)30-14-18(13-26-30)28-23(32)29-21-8-3-2-7-20(21)24/h2-14H,1H3,(H,25,27,31)(H2,28,29,32)
InChIKeyXMZFQCOWVFCHQO-UHFFFAOYSA-N
MW446.90 g/mol
LogP5.13
Rot. Bonds5

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

3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide (PubChem CID 87057579) has the molecular formula C23H19ClN6O2 and a molecular weight of 446.90 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide.

Molecular Properties

Compound Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide
PubChem CID87057579
Molecular FormulaC23H19ClN6O2
Molecular Weight446.90 g/mol
Exact Mass446.13
IUPAC Name3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)ccn1
InChIInChI=1S/C23H19ClN6O2/c1-15-11-17(9-10-25-15)27-22(31)16-5-4-6-19(12-16)30-14-18(13-26-30)28-23(32)29-21-8-3-2-7-20(21)24/h2-14H,1H3,(H,25,27,31)(H2,28,29,32)
InChIKeyXMZFQCOWVFCHQO-UHFFFAOYSA-N
XLogP5.13
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.90
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide?
The IUPAC name of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide (CID 87057579) is 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide.
What is the SMILES notation for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide?
The canonical SMILES for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide is Cc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4ccccc4Cl)cn3)c2)ccn1.
What is the InChIKey of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide?
The InChIKey is XMZFQCOWVFCHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O2/c1-15-11-17(9-10-25-15)27-22(31)16-5-4-6-19(12-16)30-14-18(13-26-30)28-23(32)29-21-8-3-2-7-20(21)24/h2-14H,1H3,(H,25,27,31)(H2,28,29,32).
What are the key properties of 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide?
3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide has a molecular weight of 446.90 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chlorophenyl)carbamoylamino]pyrazol-1-yl]-N-(2-methyl-4-pyridinyl)benzamide is sourced from PubChem (CID 87057579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).