(4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

C19H21FN4O3 — CID 50949603

IUPAC(4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(c1ccc(F)c(O)c1)N1CCCn2nc(C(=O)N3CCCC3)cc2C1
InChIInChI=1S/C19H21FN4O3/c20-15-5-4-13(10-17(15)25)18(26)23-8-3-9-24-14(12-23)11-16(21-24)19(27)22-6-1-2-7-22/h4-5,10-11,25H,1-3,6-9,12H2
InChIKeyMGYCEVOQWJNTPJ-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.01
Rot. Bonds2

About (4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

(4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 50949603) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is (4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID50949603
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name(4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESO=C(c1ccc(F)c(O)c1)N1CCCn2nc(C(=O)N3CCCC3)cc2C1
InChIInChI=1S/C19H21FN4O3/c20-15-5-4-13(10-17(15)25)18(26)23-8-3-9-24-14(12-23)11-16(21-24)19(27)22-6-1-2-7-22/h4-5,10-11,25H,1-3,6-9,12H2
InChIKeyMGYCEVOQWJNTPJ-UHFFFAOYSA-N
XLogP2.01
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of (4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 50949603) is (4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for (4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for (4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is O=C(c1ccc(F)c(O)c1)N1CCCn2nc(C(=O)N3CCCC3)cc2C1.
What is the InChIKey of (4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is MGYCEVOQWJNTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c20-15-5-4-13(10-17(15)25)18(26)23-8-3-9-24-14(12-23)11-16(21-24)19(27)22-6-1-2-7-22/h4-5,10-11,25H,1-3,6-9,12H2.
What are the key properties of (4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
(4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 372.40 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-hydroxyphenyl)-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 50949603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).