5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine

C12H14N4O — CID 117215878

IUPAC5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine
SMILESNc1cc(CN2CCOc3ccccc32)[nH]n1
InChIInChI=1S/C12H14N4O/c13-12-7-9(14-15-12)8-16-5-6-17-11-4-2-1-3-10(11)16/h1-4,7H,5-6,8H2,(H3,13,14,15)
InChIKeyJRKPEANWXYNFRZ-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.39
Rot. Bonds2

About 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine

5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine (PubChem CID 117215878) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine
PubChem CID117215878
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine
SMILESNc1cc(CN2CCOc3ccccc32)[nH]n1
InChIInChI=1S/C12H14N4O/c13-12-7-9(14-15-12)8-16-5-6-17-11-4-2-1-3-10(11)16/h1-4,7H,5-6,8H2,(H3,13,14,15)
InChIKeyJRKPEANWXYNFRZ-UHFFFAOYSA-N
XLogP1.39
TPSA67.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethoxyphenyl)-4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazine
CID 53193261
1-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine
CID 18738375
1-(4-fluoro-2-propan-2-yloxyphenyl)-4-[[5-[(2-methylidenepiperidin-1-yl)methyl]-1H-pyrazol-3-yl]methyl]piperazine
CID 18738377
3-amino-5-(6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
CID 118669567
3-amino-5-(6,7-difluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl)-1H-pyrazole-4-carbonitrile
CID 118669575
1-(2-ethoxyphenyl)-3-(3-methyl-1H-pyrazol-5-yl)thiourea
CID 934494
5-[(6-Fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-phenylpyrazol-3-amine
CID 42599248
5-[(6-Fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1-(4-methylphenyl)pyrazol-3-amine
CID 42599995
7-fluoro-4-(1H-pyrazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazine
CID 91652134
5-[(3-fluoro-4-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine
CID 117038634
5-[(5-fluoro-2-methoxy-N-methylanilino)methyl]-1H-pyrazol-3-amine
CID 117038636
5-[(4-ethoxy-3-fluoro-N-methylanilino)methyl]-1H-pyrazol-3-amine
CID 117038661

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine?
The IUPAC name of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine (CID 117215878) is 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine is Nc1cc(CN2CCOc3ccccc32)[nH]n1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine?
The InChIKey is JRKPEANWXYNFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c13-12-7-9(14-15-12)8-16-5-6-17-11-4-2-1-3-10(11)16/h1-4,7H,5-6,8H2,(H3,13,14,15).
What are the key properties of 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine?
5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine has a molecular weight of 230.27 g/mol, XLogP of 1.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1H-pyrazol-3-amine is sourced from PubChem (CID 117215878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).