1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone

C18H23N5O2S — CID 91766548

IUPAC1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CCCn3nc(C(O)C4CC4)cc3C2)n1
InChIInChI=1S/C18H23N5O2S/c1-12-5-6-19-18(20-12)26-11-16(24)22-7-2-8-23-14(10-22)9-15(21-23)17(25)13-3-4-13/h5-6,9,13,17,25H,2-4,7-8,10-11H2,1H3
InChIKeyRIXZOAURCYXRHP-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.95
Rot. Bonds5

About 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone

1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 91766548) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID91766548
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CCCn3nc(C(O)C4CC4)cc3C2)n1
InChIInChI=1S/C18H23N5O2S/c1-12-5-6-19-18(20-12)26-11-16(24)22-7-2-8-23-14(10-22)9-15(21-23)17(25)13-3-4-13/h5-6,9,13,17,25H,2-4,7-8,10-11H2,1H3
InChIKeyRIXZOAURCYXRHP-UHFFFAOYSA-N
XLogP1.95
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone
CID 90649979
[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-imidazo[1,2-b]pyridazin-3-ylmethanone
CID 91796644
[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 91769037
1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 91842444
[2-[cyclobutyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1,3-benzoxazol-6-yl)methanone
CID 91793840
2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137334757
1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 7476926
2-(1,2-benzoxazol-3-yl)-1-[2-[cyclopropyl(hydroxy)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 91781796
[5-(5-chloropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-cyclopropylmethanol
CID 91782976
cyclopropyl-[5-(furan-3-ylmethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
CID 90649770
cyclopropyl-[5-[2-(3,4-dimethylphenoxy)ethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methanol
CID 91780698
8-methyl-2-[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 118773848

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 91766548) is 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone is Cc1ccnc(SCC(=O)N2CCCn3nc(C(O)C4CC4)cc3C2)n1.
What is the InChIKey of 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is RIXZOAURCYXRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-12-5-6-19-18(20-12)26-11-16(24)22-7-2-8-23-14(10-22)9-15(21-23)17(25)13-3-4-13/h5-6,9,13,17,25H,2-4,7-8,10-11H2,1H3.
What are the key properties of 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 373.48 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 91766548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).