7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

C15H19N3O — CID 126804993

IUPAC7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccc2c(c1)CN(Cc1[nH]ncc1C)CCO2
InChIInChI=1S/C15H19N3O/c1-11-3-4-15-13(7-11)9-18(5-6-19-15)10-14-12(2)8-16-17-14/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,16,17)
InChIKeyWBBCEZQDYDDVME-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.42
Rot. Bonds2

About 7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine

7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 126804993) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID126804993
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCc1ccc2c(c1)CN(Cc1[nH]ncc1C)CCO2
InChIInChI=1S/C15H19N3O/c1-11-3-4-15-13(7-11)9-18(5-6-19-15)10-14-12(2)8-16-17-14/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,16,17)
InChIKeyWBBCEZQDYDDVME-UHFFFAOYSA-N
XLogP2.42
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydrofuran-3-amine
CID 16190609
5-(4-Butoxy-phenyl)-1H-pyrazole
CID 10198293
5-(4-Butoxy-phenyl)-4-methyl-1H-pyrazole
CID 11322177
(2-Aminoethyl)(methyl) ({3-[4-(propan-2-yloxy)phenyl]-1h-pyrazol-4-yl}methyl)amine
CID 86303066
N,N'-dimethyl-N'-[[5-(4-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117666015
N'-methyl-N'-[[5-[4-(3-morpholin-4-ylpropoxy)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117671035
N'-methyl-N'-[[5-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 117671045
N'-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 121342334
(E)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 146512238
(Z)-3-fluoro-2-[[4-(4-methyl-1H-pyrazol-5-yl)phenoxy]methyl]prop-2-en-1-amine
CID 162369033
1-[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine
CID 16190900
N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-morpholin-4-ylethanamine
CID 16187510

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 126804993) is 7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is Cc1ccc2c(c1)CN(Cc1[nH]ncc1C)CCO2.
What is the InChIKey of 7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is WBBCEZQDYDDVME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-11-3-4-15-13(7-11)9-18(5-6-19-15)10-14-12(2)8-16-17-14/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,16,17).
What are the key properties of 7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine?
7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 257.34 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[(4-methyl-1H-pyrazol-5-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 126804993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).