N-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C16H15ClN4O3 — CID 58056196

IUPACN-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1OCCCO)c1cnn2cccnc12
InChIInChI=1S/C16H15ClN4O3/c17-11-3-4-14(24-8-2-7-22)13(9-11)20-16(23)12-10-19-21-6-1-5-18-15(12)21/h1,3-6,9-10,22H,2,7-8H2,(H,20,23)
InChIKeyWBSXXUGHGPWRRT-UHFFFAOYSA-N
MW346.77 g/mol
LogP2.40
Rot. Bonds6

About N-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 58056196) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is N-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID58056196
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC NameN-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1OCCCO)c1cnn2cccnc12
InChIInChI=1S/C16H15ClN4O3/c17-11-3-4-14(24-8-2-7-22)13(9-11)20-16(23)12-10-19-21-6-1-5-18-15(12)21/h1,3-6,9-10,22H,2,7-8H2,(H,20,23)
InChIKeyWBSXXUGHGPWRRT-UHFFFAOYSA-N
XLogP2.40
TPSA88.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 58056196) is N-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(Nc1cc(Cl)ccc1OCCCO)c1cnn2cccnc12.
What is the InChIKey of N-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is WBSXXUGHGPWRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c17-11-3-4-14(24-8-2-7-22)13(9-11)20-16(23)12-10-19-21-6-1-5-18-15(12)21/h1,3-6,9-10,22H,2,7-8H2,(H,20,23).
What are the key properties of N-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 346.77 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(3-hydroxypropoxy)phenyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 58056196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).