3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide

C15H14ClN3O2 — CID 82872719

IUPAC3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide
SMILESCn1ccc(CNC(=O)c2ccc(C#CCO)c(Cl)c2)n1
InChIInChI=1S/C15H14ClN3O2/c1-19-7-6-13(18-19)10-17-15(21)12-5-4-11(3-2-8-20)14(16)9-12/h4-7,9,20H,8,10H2,1H3,(H,17,21)
InChIKeyQMKXOZBHKCZYDU-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.35
Rot. Bonds3

About 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide

3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide (PubChem CID 82872719) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide
PubChem CID82872719
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide
SMILESCn1ccc(CNC(=O)c2ccc(C#CCO)c(Cl)c2)n1
InChIInChI=1S/C15H14ClN3O2/c1-19-7-6-13(18-19)10-17-15(21)12-5-4-11(3-2-8-20)14(16)9-12/h4-7,9,20H,8,10H2,1H3,(H,17,21)
InChIKeyQMKXOZBHKCZYDU-UHFFFAOYSA-N
XLogP1.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81292831
2,6-dichloro-N-[(1-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide
CID 82882213
3,4-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330914
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 106406647
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxy-2-methylpropyl)benzamide
CID 104764860
3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82882800
3,5-dibromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 103908537
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-(5-methylhexyl)benzamide
CID 115326942
4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19329175
3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330923
3-chloro-N-[(1-methylpyrazol-3-yl)methyl]pyridine-2-carboxamide
CID 175833533
3-chloro-N-(cyclopentylmethyl)-4-(3-hydroxyprop-1-ynyl)benzamide
CID 81290449

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The IUPAC name of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide (CID 82872719) is 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide is Cn1ccc(CNC(=O)c2ccc(C#CCO)c(Cl)c2)n1.
What is the InChIKey of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The InChIKey is QMKXOZBHKCZYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-19-7-6-13(18-19)10-17-15(21)12-5-4-11(3-2-8-20)14(16)9-12/h4-7,9,20H,8,10H2,1H3,(H,17,21).
What are the key properties of 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide has a molecular weight of 303.75 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3-hydroxyprop-1-ynyl)-N-[(1-methylpyrazol-3-yl)methyl]benzamide is sourced from PubChem (CID 82872719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).