3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide

C22H17ClN4O — CID 122183741

IUPAC3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(Cl)c2)cc1-n1cc(-c2cccnc2)cn1
InChIInChI=1S/C22H17ClN4O/c1-15-7-8-20(26-22(28)16-4-2-6-19(23)10-16)11-21(15)27-14-18(13-25-27)17-5-3-9-24-12-17/h2-14H,1H3,(H,26,28)
InChIKeyLAVCQCXXKFSGQN-UHFFFAOYSA-N
MW388.86 g/mol
LogP5.15
Rot. Bonds4

About 3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide

3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide (PubChem CID 122183741) has the molecular formula C22H17ClN4O and a molecular weight of 388.86 g/mol. Its IUPAC name is 3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide
PubChem CID122183741
Molecular FormulaC22H17ClN4O
Molecular Weight388.86 g/mol
Exact Mass388.11
IUPAC Name3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(Cl)c2)cc1-n1cc(-c2cccnc2)cn1
InChIInChI=1S/C22H17ClN4O/c1-15-7-8-20(26-22(28)16-4-2-6-19(23)10-16)11-21(15)27-14-18(13-25-27)17-5-3-9-24-12-17/h2-14H,1H3,(H,26,28)
InChIKeyLAVCQCXXKFSGQN-UHFFFAOYSA-N
XLogP5.15
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.86
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
The IUPAC name of 3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide (CID 122183741) is 3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
The canonical SMILES for 3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1-n1cc(-c2cccnc2)cn1.
What is the InChIKey of 3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
The InChIKey is LAVCQCXXKFSGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O/c1-15-7-8-20(26-22(28)16-4-2-6-19(23)10-16)11-21(15)27-14-18(13-25-27)17-5-3-9-24-12-17/h2-14H,1H3,(H,26,28).
What are the key properties of 3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide?
3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide has a molecular weight of 388.86 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-methyl-3-(4-pyridin-3-ylpyrazol-1-yl)phenyl]benzamide is sourced from PubChem (CID 122183741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).