3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

C19H22N6O3 — CID 72896986

IUPAC3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCc1cc(C)n2nc(C(=O)N3CCCn4nc(CCC(=O)O)cc4C3)cc2n1
InChIInChI=1S/C19H22N6O3/c1-12-8-13(2)25-17(20-12)10-16(22-25)19(28)23-6-3-7-24-15(11-23)9-14(21-24)4-5-18(26)27/h8-10H,3-7,11H2,1-2H3,(H,26,27)
InChIKeyDNKGCNLUOLFMDS-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.61
Rot. Bonds4

About 3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (PubChem CID 72896986) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
PubChem CID72896986
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
SMILESCc1cc(C)n2nc(C(=O)N3CCCn4nc(CCC(=O)O)cc4C3)cc2n1
InChIInChI=1S/C19H22N6O3/c1-12-8-13(2)25-17(20-12)10-16(22-25)19(28)23-6-3-7-24-15(11-23)9-14(21-24)4-5-18(26)27/h8-10H,3-7,11H2,1-2H3,(H,26,27)
InChIKeyDNKGCNLUOLFMDS-UHFFFAOYSA-N
XLogP1.61
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)propanoic acid
CID 84724471
3-[5-(5-methylpyrazine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-propan-2-ylpropanamide
CID 72856640
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 112547163
3-[5-(3,4-difluorobenzoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56906037
3-[5-(1-methylindole-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56882862
3-[5-(4-phenylbutanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56901413
3-[5-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 72858658
3-[5-(3-methyltriazolo[4,5-b]pyridine-6-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56887020
3-[5-[(6-methyl-2-pyridinyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 56915124
3-[5-(4-methyl-3-oxo-1,2-dihydropyrazolo[3,4-b]pyridine-6-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 56899180
3-[5-(4-chloro-1,3-dimethylpyrazole-5-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
CID 56902134
3-[5-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 70771199

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The IUPAC name of 3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid (CID 72896986) is 3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is Cc1cc(C)n2nc(C(=O)N3CCCn4nc(CCC(=O)O)cc4C3)cc2n1.
What is the InChIKey of 3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
The InChIKey is DNKGCNLUOLFMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-12-8-13(2)25-17(20-12)10-16(22-25)19(28)23-6-3-7-24-15(11-23)9-14(21-24)4-5-18(26)27/h8-10H,3-7,11H2,1-2H3,(H,26,27).
What are the key properties of 3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid?
3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid has a molecular weight of 382.42 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid is sourced from PubChem (CID 72896986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).