methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate

C16H21N5O4 — CID 176960057

IUPACmethyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate
SMILESCO/N=C(/N)c1ccc(Cn2cc(CNC(=O)OC)cn2)c(OC)c1
InChIInChI=1S/C16H21N5O4/c1-23-14-6-12(15(17)20-25-3)4-5-13(14)10-21-9-11(8-19-21)7-18-16(22)24-2/h4-6,8-9H,7,10H2,1-3H3,(H2,17,20)(H,18,22)
InChIKeyXGBLBAIWJLKYTD-UHFFFAOYSA-N
MW347.38 g/mol
LogP1.06
Rot. Bonds7

About methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate

methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate (PubChem CID 176960057) has the molecular formula C16H21N5O4 and a molecular weight of 347.38 g/mol. Its IUPAC name is methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate
PubChem CID176960057
Molecular FormulaC16H21N5O4
Molecular Weight347.38 g/mol
Exact Mass347.16
IUPAC Namemethyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate
SMILESCO/N=C(/N)c1ccc(Cn2cc(CNC(=O)OC)cn2)c(OC)c1
InChIInChI=1S/C16H21N5O4/c1-23-14-6-12(15(17)20-25-3)4-5-13(14)10-21-9-11(8-19-21)7-18-16(22)24-2/h4-6,8-9H,7,10H2,1-3H3,(H2,17,20)(H,18,22)
InChIKeyXGBLBAIWJLKYTD-UHFFFAOYSA-N
XLogP1.06
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 176960076
tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 110006016
methyl 4-(indazol-2-ylmethyl)-3-methoxybenzoate
CID 21029858
tert-butyl N-[(4-carbonochloridoyl-2-methoxyphenyl)methyl]carbamate
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N-[[1-[(2-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62730862
tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 146203555
3,4,5-trimethoxy-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 60568762
methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfinamoyl]benzoate
CID 169217485
[4-(N'-hydroxycarbamimidoyl)-2-methoxyphenyl]methyl carbamate
CID 175135937
1-[1-[(2-fluoro-3-methoxyphenyl)methyl]pyrazol-4-yl]-N-methylmethanamine
CID 104794788
(1-ethylpyrazol-4-yl)methylurea
CID 131065199
1-[(1-benzylpyrazol-4-yl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate?
The IUPAC name of methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate (CID 176960057) is methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate?
The canonical SMILES for methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate is CO/N=C(/N)c1ccc(Cn2cc(CNC(=O)OC)cn2)c(OC)c1.
What is the InChIKey of methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate?
The InChIKey is XGBLBAIWJLKYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4/c1-23-14-6-12(15(17)20-25-3)4-5-13(14)10-21-9-11(8-19-21)7-18-16(22)24-2/h4-6,8-9H,7,10H2,1-3H3,(H2,17,20)(H,18,22).
What are the key properties of methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate?
methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate has a molecular weight of 347.38 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[1-[[2-methoxy-4-[(E)-N'-methoxycarbamimidoyl]phenyl]methyl]pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 176960057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).