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

C21H25FN6 — CID 163302641

IUPAC3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine
SMILESC=C(c1ncccc1F)N1CCCCn2ncc(-c3[nH]ncc3[C@H](C)CC)c21
InChIInChI=1S/C21H25FN6/c1-4-14(2)16-12-24-26-20(16)17-13-25-28-11-6-5-10-27(21(17)28)15(3)19-18(22)8-7-9-23-19/h7-9,12-14H,3-6,10-11H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyGFZKYSBFHZQGJO-CQSZACIVSA-N
MW380.47 g/mol
LogP4.59
Rot. Bonds5

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

3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine (PubChem CID 163302641) has the molecular formula C21H25FN6 and a molecular weight of 380.47 g/mol. Its IUPAC name is 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine.

Molecular Properties

Compound Name3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine
PubChem CID163302641
Molecular FormulaC21H25FN6
Molecular Weight380.47 g/mol
Exact Mass380.21
IUPAC Name3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine
SMILESC=C(c1ncccc1F)N1CCCCn2ncc(-c3[nH]ncc3[C@H](C)CC)c21
InChIInChI=1S/C21H25FN6/c1-4-14(2)16-12-24-26-20(16)17-13-25-28-11-6-5-10-27(21(17)28)15(3)19-18(22)8-7-9-23-19/h7-9,12-14H,3-6,10-11H2,1-2H3,(H,24,26)/t14-/m1/s1
InChIKeyGFZKYSBFHZQGJO-CQSZACIVSA-N
XLogP4.59
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine?
The IUPAC name of 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine (CID 163302641) is 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine.
What is the SMILES notation for 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine?
The canonical SMILES for 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine is C=C(c1ncccc1F)N1CCCCn2ncc(-c3[nH]ncc3[C@H](C)CC)c21.
What is the InChIKey of 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine?
The InChIKey is GFZKYSBFHZQGJO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25FN6/c1-4-14(2)16-12-24-26-20(16)17-13-25-28-11-6-5-10-27(21(17)28)15(3)19-18(22)8-7-9-23-19/h7-9,12-14H,3-6,10-11H2,1-2H3,(H,24,26)/t14-/m1/s1.
What are the key properties of 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine?
3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine has a molecular weight of 380.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-butan-2-yl]-1H-pyrazol-5-yl]-4-[1-(3-fluoro-2-pyridinyl)ethenyl]-5,6,7,8-tetrahydropyrazolo[1,5-a][1,3]diazepine is sourced from PubChem (CID 163302641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).