[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone

C17H18N6O2 — CID 155957663

IUPAC[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1-c1cccnc1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C17H18N6O2/c24-11-13-7-14-10-22(5-2-6-23(14)21-13)17(25)15-9-19-20-16(15)12-3-1-4-18-8-12/h1,3-4,7-9,24H,2,5-6,10-11H2,(H,19,20)
InChIKeyVULAFWZPSPQIPI-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.21
Rot. Bonds3

About [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone

[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone (PubChem CID 155957663) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone
PubChem CID155957663
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone
SMILESO=C(c1cn[nH]c1-c1cccnc1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C17H18N6O2/c24-11-13-7-14-10-22(5-2-6-23(14)21-13)17(25)15-9-19-20-16(15)12-3-1-4-18-8-12/h1,3-4,7-9,24H,2,5-6,10-11H2,(H,19,20)
InChIKeyVULAFWZPSPQIPI-UHFFFAOYSA-N
XLogP1.21
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylic acid
CID 176895954
[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(2-methyl-1-benzofuran-7-yl)methanone
CID 91793556
[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(6-methoxy-2,3-dihydro-1H-inden-5-yl)methanone
CID 91781665
[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 91795630
[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(2-pyridin-4-ylquinolin-4-yl)methanone
CID 90652271
3-(2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl)benzonitrile
CID 53165148
N-[(3-fluorophenyl)methyl]-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
CID 91769208
(5-pyridin-3-yl-1H-pyrazol-4-yl)methanol
CID 43753528
phenyl-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 155566645
(2-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-(5-thiophen-3-yl-1H-pyrazol-4-yl)methanone
CID 136565975
5-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carbonyl]-1-methylpyrrole-3-carbonitrile
CID 91787896
3-(benzenesulfonyl)-1-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]propan-1-one
CID 91761547

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone?
The IUPAC name of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone (CID 155957663) is [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone?
The canonical SMILES for [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone is O=C(c1cn[nH]c1-c1cccnc1)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone?
The InChIKey is VULAFWZPSPQIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c24-11-13-7-14-10-22(5-2-6-23(14)21-13)17(25)15-9-19-20-16(15)12-3-1-4-18-8-12/h1,3-4,7-9,24H,2,5-6,10-11H2,(H,19,20).
What are the key properties of [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone?
[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone has a molecular weight of 338.37 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(5-pyridin-3-yl-1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 155957663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).