N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide

C15H14ClN3O2 — CID 62914325

IUPACN-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1cc(C#CCCO)ccc1Cl
InChIInChI=1S/C15H14ClN3O2/c1-19-14(7-8-17-19)15(21)18-13-10-11(4-2-3-9-20)5-6-12(13)16/h5-8,10,20H,3,9H2,1H3,(H,18,21)
InChIKeyVMGFBEXANCNXDU-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.06
Rot. Bonds3

About N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide

N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide (PubChem CID 62914325) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
PubChem CID62914325
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC NameN-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
SMILESCn1nccc1C(=O)Nc1cc(C#CCCO)ccc1Cl
InChIInChI=1S/C15H14ClN3O2/c1-19-14(7-8-17-19)15(21)18-13-10-11(4-2-3-9-20)5-6-12(13)16/h5-8,10,20H,3,9H2,1H3,(H,18,21)
InChIKeyVMGFBEXANCNXDU-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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

N-[2-fluoro-4-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 60802676
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]pyridine-2-carboxamide
CID 62914335
N-[2-(4-hydroxybut-1-ynyl)-5-methylphenyl]-2-methylpyrazole-3-carboxamide
CID 82746553
2-chloro-N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]furan-3-carboxamide
CID 106688723
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]furan-3-carboxamide
CID 62914509
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 60802778
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-4-methylthiadiazole-5-carboxamide
CID 62915609
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-3-methylbutanamide
CID 62914499
N-(2-chloro-5-sulfamoylphenyl)-2-methylpyrazole-3-carboxamide
CID 61131082
2-acetamido-N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]acetamide
CID 62915604
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-(triazol-1-yl)acetamide
CID 115348490
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide
CID 63080337

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide (CID 62914325) is N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide is Cn1nccc1C(=O)Nc1cc(C#CCCO)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is VMGFBEXANCNXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-19-14(7-8-17-19)15(21)18-13-10-11(4-2-3-9-20)5-6-12(13)16/h5-8,10,20H,3,9H2,1H3,(H,18,21).
What are the key properties of N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide?
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 303.75 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 62914325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).