5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C18H18N4O3 — CID 90454732

IUPAC5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1CO
InChIInChI=1S/C18H18N4O3/c1-10(2)15-16(11-4-5-14(25-3)12(6-11)9-23)21-17-13(7-19)8-20-22(17)18(15)24/h4-6,8,10,20,23H,9H2,1-3H3
InChIKeyDNMRXBKKBZSWPK-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.19
Rot. Bonds4

About 5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 90454732) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID90454732
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCOc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1CO
InChIInChI=1S/C18H18N4O3/c1-10(2)15-16(11-4-5-14(25-3)12(6-11)9-23)21-17-13(7-19)8-20-22(17)18(15)24/h4-6,8,10,20,23H,9H2,1-3H3
InChIKeyDNMRXBKKBZSWPK-UHFFFAOYSA-N
XLogP2.19
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 90454732) is 5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is COc1ccc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cc1CO.
What is the InChIKey of 5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is DNMRXBKKBZSWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-10(2)15-16(11-4-5-14(25-3)12(6-11)9-23)21-17-13(7-19)8-20-22(17)18(15)24/h4-6,8,10,20,23H,9H2,1-3H3.
What are the key properties of 5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 338.37 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)-4-methoxyphenyl]-7-oxo-6-propan-2-yl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 90454732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).