4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide

C22H22ClN3O2 — CID 55394774

IUPAC4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide
SMILESCc1nn(-c2ccc(C(=O)NCC3COc4ccccc4C3)cc2)c(C)c1Cl
InChIInChI=1S/C22H22ClN3O2/c1-14-21(23)15(2)26(25-14)19-9-7-17(8-10-19)22(27)24-12-16-11-18-5-3-4-6-20(18)28-13-16/h3-10,16H,11-13H2,1-2H3,(H,24,27)
InChIKeyPBNHEHFMIUIURL-UHFFFAOYSA-N
MW395.89 g/mol
LogP4.12
Rot. Bonds4

About 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide

4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide (PubChem CID 55394774) has the molecular formula C22H22ClN3O2 and a molecular weight of 395.89 g/mol. Its IUPAC name is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide
PubChem CID55394774
Molecular FormulaC22H22ClN3O2
Molecular Weight395.89 g/mol
Exact Mass395.14
IUPAC Name4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide
SMILESCc1nn(-c2ccc(C(=O)NCC3COc4ccccc4C3)cc2)c(C)c1Cl
InChIInChI=1S/C22H22ClN3O2/c1-14-21(23)15(2)26(25-14)19-9-7-17(8-10-19)22(27)24-12-16-11-18-5-3-4-6-20(18)28-13-16/h3-10,16H,11-13H2,1-2H3,(H,24,27)
InChIKeyPBNHEHFMIUIURL-UHFFFAOYSA-N
XLogP4.12
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide?
The IUPAC name of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide (CID 55394774) is 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide.
What is the SMILES notation for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide?
The canonical SMILES for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide is Cc1nn(-c2ccc(C(=O)NCC3COc4ccccc4C3)cc2)c(C)c1Cl.
What is the InChIKey of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide?
The InChIKey is PBNHEHFMIUIURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2/c1-14-21(23)15(2)26(25-14)19-9-7-17(8-10-19)22(27)24-12-16-11-18-5-3-4-6-20(18)28-13-16/h3-10,16H,11-13H2,1-2H3,(H,24,27).
What are the key properties of 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide?
4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide has a molecular weight of 395.89 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzamide is sourced from PubChem (CID 55394774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).