7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile

C18H21N5O — CID 138753478

IUPAC7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCOc1ccc(C2Nc3cc(C(C)(C)C)nn3C(N)=C2C#N)cc1
InChIInChI=1S/C18H21N5O/c1-18(2,3)14-9-15-21-16(11-5-7-12(24-4)8-6-11)13(10-19)17(20)23(15)22-14/h5-9,16,21H,20H2,1-4H3
InChIKeyHJPFTIIQUIDHEX-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.01
Rot. Bonds2

About 7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile

7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 138753478) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID138753478
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCOc1ccc(C2Nc3cc(C(C)(C)C)nn3C(N)=C2C#N)cc1
InChIInChI=1S/C18H21N5O/c1-18(2,3)14-9-15-21-16(11-5-7-12(24-4)8-6-11)13(10-19)17(20)23(15)22-14/h5-9,16,21H,20H2,1-4H3
InChIKeyHJPFTIIQUIDHEX-UHFFFAOYSA-N
XLogP3.01
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 138753478) is 7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile is COc1ccc(C2Nc3cc(C(C)(C)C)nn3C(N)=C2C#N)cc1.
What is the InChIKey of 7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is HJPFTIIQUIDHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-18(2,3)14-9-15-21-16(11-5-7-12(24-4)8-6-11)13(10-19)17(20)23(15)22-14/h5-9,16,21H,20H2,1-4H3.
What are the key properties of 7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile?
7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 323.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-tert-butyl-5-(4-methoxyphenyl)-4,5-dihydropyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 138753478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).