4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide

C16H18ClN3O2 — CID 121145185

IUPAC4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CC2CCCCO2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O2/c17-13-6-4-12(5-7-13)16(21)19-14-9-18-20(10-14)11-15-3-1-2-8-22-15/h4-7,9-10,15H,1-3,8,11H2,(H,19,21)
InChIKeyBNMIXBXGYIAFQI-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.36
Rot. Bonds4

About 4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide

4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide (PubChem CID 121145185) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
PubChem CID121145185
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
SMILESO=C(Nc1cnn(CC2CCCCO2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClN3O2/c17-13-6-4-12(5-7-13)16(21)19-14-9-18-20(10-14)11-15-3-1-2-8-22-15/h4-7,9-10,15H,1-3,8,11H2,(H,19,21)
InChIKeyBNMIXBXGYIAFQI-UHFFFAOYSA-N
XLogP3.36
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethyl)benzamide
CID 129354391
4-(4-chlorophenyl)-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-4-oxobutanamide
CID 121145130
4-nitro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 121145194
2-(4-chlorophenoxy)-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]acetamide
CID 129354441
N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
CID 129356006
N-[1-[[(2S)-oxan-2-yl]methyl]pyrazol-4-yl]-1,3-benzodioxole-5-carboxamide
CID 129354398
2-(4-chlorophenoxy)-2-methyl-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]propanamide
CID 121145209
4-[(carbamoylamino)methyl]-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]benzamide
CID 136578207
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]naphthalene-2-carboxamide
CID 165126942
N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 119099714
5-chloro-N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide
CID 47327915
2-bromo-N-[1-[[(2R)-oxan-2-yl]methyl]pyrazol-4-yl]benzamide
CID 129354375

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide (CID 121145185) is 4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide is O=C(Nc1cnn(CC2CCCCO2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide?
The InChIKey is BNMIXBXGYIAFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c17-13-6-4-12(5-7-13)16(21)19-14-9-18-20(10-14)11-15-3-1-2-8-22-15/h4-7,9-10,15H,1-3,8,11H2,(H,19,21).
What are the key properties of 4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide?
4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide has a molecular weight of 319.79 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(oxan-2-ylmethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 121145185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).