3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

C17H23ClN6O2 — CID 91773864

IUPAC3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
SMILESO=C(CCc1nc(Cl)n[nH]1)N1CCCn2nc(C(O)C3CCC3)cc2C1
InChIInChI=1S/C17H23ClN6O2/c18-17-19-14(20-21-17)5-6-15(25)23-7-2-8-24-12(10-23)9-13(22-24)16(26)11-3-1-4-11/h9,11,16,26H,1-8,10H2,(H,19,20,21)
InChIKeyRSHPMZAQQDJXLQ-UHFFFAOYSA-N
MW378.86 g/mol
LogP1.85
Rot. Bonds5

About 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one

3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one (PubChem CID 91773864) has the molecular formula C17H23ClN6O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
PubChem CID91773864
Molecular FormulaC17H23ClN6O2
Molecular Weight378.86 g/mol
Exact Mass378.16
IUPAC Name3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
SMILESO=C(CCc1nc(Cl)n[nH]1)N1CCCn2nc(C(O)C3CCC3)cc2C1
InChIInChI=1S/C17H23ClN6O2/c18-17-19-14(20-21-17)5-6-15(25)23-7-2-8-24-12(10-23)9-13(22-24)16(26)11-3-1-4-11/h9,11,16,26H,1-8,10H2,(H,19,20,21)
InChIKeyRSHPMZAQQDJXLQ-UHFFFAOYSA-N
XLogP1.85
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one (CID 91773864) is 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one is O=C(CCc1nc(Cl)n[nH]1)N1CCCn2nc(C(O)C3CCC3)cc2C1.
What is the InChIKey of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
The InChIKey is RSHPMZAQQDJXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN6O2/c18-17-19-14(20-21-17)5-6-15(25)23-7-2-8-24-12(10-23)9-13(22-24)16(26)11-3-1-4-11/h9,11,16,26H,1-8,10H2,(H,19,20,21).
What are the key properties of 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one?
3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one has a molecular weight of 378.86 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1H-1,2,4-triazol-5-yl)-1-[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one is sourced from PubChem (CID 91773864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).