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

C14H12ClN3O2 — CID 103121262

IUPACN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2cc(C#CCO)ccc2Cl)n1
InChIInChI=1S/C14H12ClN3O2/c1-18-7-6-12(17-18)14(20)16-13-9-10(3-2-8-19)4-5-11(13)15/h4-7,9,19H,8H2,1H3,(H,16,20)
InChIKeySCIGXSBXDQFBLF-UHFFFAOYSA-N
MW289.72 g/mol
LogP1.67
Rot. Bonds2

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

N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide (PubChem CID 103121262) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide
PubChem CID103121262
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC NameN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide
SMILESCn1ccc(C(=O)Nc2cc(C#CCO)ccc2Cl)n1
InChIInChI=1S/C14H12ClN3O2/c1-18-7-6-12(17-18)14(20)16-13-9-10(3-2-8-19)4-5-11(13)15/h4-7,9,19H,8H2,1H3,(H,16,20)
InChIKeySCIGXSBXDQFBLF-UHFFFAOYSA-N
XLogP1.67
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 51.67
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-[5-(3-aminoprop-1-ynyl)-2-methoxyphenyl]-1-methylpyrazole-3-carboxamide
CID 103121306
methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 62915792
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 62915057
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide
CID 63080337
N-[5-(3-aminoprop-1-ynyl)-2-chlorophenyl]-1-methylimidazole-4-carboxamide
CID 107974092
N-[3-(3-hydroxyprop-1-ynyl)-4-methylphenyl]-1-methylpyrazole-3-carboxamide
CID 103121264
3-chloro-N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
CID 103404126
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 62915060
N-(2,3-dichlorophenyl)-1-methylpyrazole-3-carboxamide
CID 42110981
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 62914325
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949550
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002367

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide (CID 103121262) is N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide is Cn1ccc(C(=O)Nc2cc(C#CCO)ccc2Cl)n1.
What is the InChIKey of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide?
The InChIKey is SCIGXSBXDQFBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-18-7-6-12(17-18)14(20)16-13-9-10(3-2-8-19)4-5-11(13)15/h4-7,9,19H,8H2,1H3,(H,16,20).
What are the key properties of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide?
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide has a molecular weight of 289.72 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 103121262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).