7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine

C12H12FN3O — CID 91652134

IUPAC7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILESFc1ccc2c(c1)OCCN2Cc1ccn[nH]1
InChIInChI=1S/C12H12FN3O/c13-9-1-2-11-12(7-9)17-6-5-16(11)8-10-3-4-14-15-10/h1-4,7H,5-6,8H2,(H,14,15)
InChIKeyZSCVDXFZODEUCB-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.95
Rot. Bonds2

About 7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine

7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 91652134) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID91652134
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILESFc1ccc2c(c1)OCCN2Cc1ccn[nH]1
InChIInChI=1S/C12H12FN3O/c13-9-1-2-11-12(7-9)17-6-5-16(11)8-10-3-4-14-15-10/h1-4,7H,5-6,8H2,(H,14,15)
InChIKeyZSCVDXFZODEUCB-UHFFFAOYSA-N
XLogP1.95
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyphenyl)piperazine
CID 2812421
1-(2-ethoxyphenyl)-4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazine
CID 2812423
4-[2-[3-(Trifluoromethyl)pyrazol-1-yl]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 16258485
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(1H-pyrazol-4-yl)propanamide
CID 45814604
[4-(2-ethoxyphenyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 45815742
4-(2-ethoxyphenyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide
CID 51084991
(3R,4R)-3-(3-fluorophenoxy)-4-methyl-1-(1H-pyrazol-5-ylmethyl)piperidin-4-ol
CID 110146335
2-[(1-ethyl-1H-pyrazol-5-yl)methoxy]aniline
CID 50896804
1-(2-ethoxyphenyl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazine
CID 53193261
2-[(1-methyl-1H-pyrazol-5-yl)methoxy]aniline
CID 50896796
3-fluoro-4-[(1-methyl-1H-pyrazol-5-yl)methoxy]aniline
CID 50896803
4-[(2-Phenyltriazol-4-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 60503797

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine (CID 91652134) is 7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine is Fc1ccc2c(c1)OCCN2Cc1ccn[nH]1.
What is the InChIKey of 7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is ZSCVDXFZODEUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c13-9-1-2-11-12(7-9)17-6-5-16(11)8-10-3-4-14-15-10/h1-4,7H,5-6,8H2,(H,14,15).
What are the key properties of 7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine?
7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 233.25 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 91652134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).