(1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

C19H21N5O2 — CID 91760114

IUPAC(1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(c1cnn(Cc2ccccc2)c1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C19H21N5O2/c25-14-17-9-18-13-22(7-4-8-24(18)21-17)19(26)16-10-20-23(12-16)11-15-5-2-1-3-6-15/h1-3,5-6,9-10,12,25H,4,7-8,11,13-14H2
InChIKeyNGYDILWLQVLBHW-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.67
Rot. Bonds4

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

(1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 91760114) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is (1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Name(1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID91760114
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name(1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(c1cnn(Cc2ccccc2)c1)N1CCCn2nc(CO)cc2C1
InChIInChI=1S/C19H21N5O2/c25-14-17-9-18-13-22(7-4-8-24(18)21-17)19(26)16-10-20-23(12-16)11-15-5-2-1-3-6-15/h1-3,5-6,9-10,12,25H,4,7-8,11,13-14H2
InChIKeyNGYDILWLQVLBHW-UHFFFAOYSA-N
XLogP1.67
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of (1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 91760114) is (1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for (1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for (1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is O=C(c1cnn(Cc2ccccc2)c1)N1CCCn2nc(CO)cc2C1.
What is the InChIKey of (1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is NGYDILWLQVLBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c25-14-17-9-18-13-22(7-4-8-24(18)21-17)19(26)16-10-20-23(12-16)11-15-5-2-1-3-6-15/h1-3,5-6,9-10,12,25H,4,7-8,11,13-14H2.
What are the key properties of (1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
(1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 351.41 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazol-4-yl)-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 91760114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).