4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine

C20H21FN6 — CID 163302607

IUPAC4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine
SMILESC=C(C)c1cn[nH]c1-c1cnn2c1N(C(=C)c1ncccc1F)CCCC2
InChIInChI=1S/C20H21FN6/c1-13(2)15-11-23-25-19(15)16-12-24-27-10-5-4-9-26(20(16)27)14(3)18-17(21)7-6-8-22-18/h6-8,11-12H,1,3-5,9-10H2,2H3,(H,23,25)
InChIKeyKYALMUFTCOXTIH-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.11
Rot. Bonds4

About 4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine

4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine (PubChem CID 163302607) has the molecular formula C20H21FN6 and a molecular weight of 364.43 g/mol. Its IUPAC name is 4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine.

Molecular Properties

Compound Name4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine
PubChem CID163302607
Molecular FormulaC20H21FN6
Molecular Weight364.43 g/mol
Exact Mass364.18
IUPAC Name4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine
SMILESC=C(C)c1cn[nH]c1-c1cnn2c1N(C(=C)c1ncccc1F)CCCC2
InChIInChI=1S/C20H21FN6/c1-13(2)15-11-23-25-19(15)16-12-24-27-10-5-4-9-26(20(16)27)14(3)18-17(21)7-6-8-22-18/h6-8,11-12H,1,3-5,9-10H2,2H3,(H,23,25)
InChIKeyKYALMUFTCOXTIH-UHFFFAOYSA-N
XLogP4.11
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine?
The IUPAC name of 4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine (CID 163302607) is 4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine.
What is the SMILES notation for 4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine?
The canonical SMILES for 4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine is C=C(C)c1cn[nH]c1-c1cnn2c1N(C(=C)c1ncccc1F)CCCC2.
What is the InChIKey of 4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine?
The InChIKey is KYALMUFTCOXTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6/c1-13(2)15-11-23-25-19(15)16-12-24-27-10-5-4-9-26(20(16)27)14(3)18-17(21)7-6-8-22-18/h6-8,11-12H,1,3-5,9-10H2,2H3,(H,23,25).
What are the key properties of 4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine?
4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine has a molecular weight of 364.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluoro-2-pyridinyl)ethenyl]-3-(4-prop-1-en-2-yl-1H-pyrazol-5-yl)-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine is sourced from PubChem (CID 163302607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).