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

C13H10ClN3O2 — CID 63080337

IUPACN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cc(C#CCO)ccc1Cl)c1ccn[nH]1
InChIInChI=1S/C13H10ClN3O2/c14-10-4-3-9(2-1-7-18)8-12(10)16-13(19)11-5-6-15-17-11/h3-6,8,18H,7H2,(H,15,17)(H,16,19)
InChIKeyLQFGRWAQRXDSCU-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.66
Rot. Bonds2

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

N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 63080337) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide
PubChem CID63080337
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC NameN-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1cc(C#CCO)ccc1Cl)c1ccn[nH]1
InChIInChI=1S/C13H10ClN3O2/c14-10-4-3-9(2-1-7-18)8-12(10)16-13(19)11-5-6-15-17-11/h3-6,8,18H,7H2,(H,15,17)(H,16,19)
InChIKeyLQFGRWAQRXDSCU-UHFFFAOYSA-N
XLogP1.66
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 55208813
N-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-1H-pyrazole-5-carboxamide
CID 63079979
methyl N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]carbamate
CID 62915792
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1-methylpyrazole-3-carboxamide
CID 103121262
N-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 68952080
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 62915057
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]pyridine-2-carboxamide
CID 62914335
N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]-2-methylpyrazole-3-carboxamide
CID 62914325
3-chloro-N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-4-methylthiophene-2-carboxamide
CID 103404126
N-(2,5-dichlorophenyl)-3-(3-hydroxyprop-1-ynyl)benzamide
CID 60815889
N-(5-chloro-2-hydroxyphenyl)-1H-pyrazole-5-carboxamide
CID 16678665
2-chloro-N-[2-chloro-5-(4-hydroxybut-1-ynyl)phenyl]furan-3-carboxamide
CID 106688723

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide (CID 63080337) is N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide is O=C(Nc1cc(C#CCO)ccc1Cl)c1ccn[nH]1.
What is the InChIKey of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is LQFGRWAQRXDSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c14-10-4-3-9(2-1-7-18)8-12(10)16-13(19)11-5-6-15-17-11/h3-6,8,18H,7H2,(H,15,17)(H,16,19).
What are the key properties of N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide?
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 275.70 g/mol, XLogP of 1.66, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 63080337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).