1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

C18H27N5O3 — CID 90650481

IUPAC1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCCn3nc(C(O)CO)cc3C2)n1
InChIInChI=1S/C18H27N5O3/c1-13-9-14(2)22(19-13)7-3-5-18(26)21-6-4-8-23-15(11-21)10-16(20-23)17(25)12-24/h9-10,17,24-25H,3-8,11-12H2,1-2H3
InChIKeyDCORXWGAEHIIKL-UHFFFAOYSA-N
MW361.45 g/mol
LogP0.93
Rot. Bonds6

About 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one

1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (PubChem CID 90650481) has the molecular formula C18H27N5O3 and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
PubChem CID90650481
Molecular FormulaC18H27N5O3
Molecular Weight361.45 g/mol
Exact Mass361.21
IUPAC Name1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
SMILESCc1cc(C)n(CCCC(=O)N2CCCn3nc(C(O)CO)cc3C2)n1
InChIInChI=1S/C18H27N5O3/c1-13-9-14(2)22(19-13)7-3-5-18(26)21-6-4-8-23-15(11-21)10-16(20-23)17(25)12-24/h9-10,17,24-25H,3-8,11-12H2,1-2H3
InChIKeyDCORXWGAEHIIKL-UHFFFAOYSA-N
XLogP0.93
TPSA96.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The IUPAC name of 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one (CID 90650481) is 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The canonical SMILES for 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is Cc1cc(C)n(CCCC(=O)N2CCCn3nc(C(O)CO)cc3C2)n1.
What is the InChIKey of 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
The InChIKey is DCORXWGAEHIIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O3/c1-13-9-14(2)22(19-13)7-3-5-18(26)21-6-4-8-23-15(11-21)10-16(20-23)17(25)12-24/h9-10,17,24-25H,3-8,11-12H2,1-2H3.
What are the key properties of 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one?
1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one has a molecular weight of 361.45 g/mol, XLogP of 0.93, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,2-dihydroxyethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one is sourced from PubChem (CID 90650481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).