methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

C25H31N5O6 — CID 153179960

IUPACmethyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
SMILES[H]/N=C/C(=C\NC(=O)OC(C)(C)C)c1cccc(C(=O)Nc2cn(C3CCOCC3)nc2C(=O)OC)c1
InChIInChI=1S/C25H31N5O6/c1-25(2,3)36-24(33)27-14-18(13-26)16-6-5-7-17(12-16)22(31)28-20-15-30(19-8-10-35-11-9-19)29-21(20)23(32)34-4/h5-7,12-15,19,26H,8-11H2,1-4H3,(H,27,33)(H,28,31)/b18-14+,26-13+
InChIKeyWFYWTEPHSJTERJ-IYUUESTDSA-N
MW497.55 g/mol
LogP3.79
Rot. Bonds7

About methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate

methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (PubChem CID 153179960) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
PubChem CID153179960
Molecular FormulaC25H31N5O6
Molecular Weight497.55 g/mol
Exact Mass497.23
IUPAC Namemethyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
SMILES[H]/N=C/C(=C\NC(=O)OC(C)(C)C)c1cccc(C(=O)Nc2cn(C3CCOCC3)nc2C(=O)OC)c1
InChIInChI=1S/C25H31N5O6/c1-25(2,3)36-24(33)27-14-18(13-26)16-6-5-7-17(12-16)22(31)28-20-15-30(19-8-10-35-11-9-19)29-21(20)23(32)34-4/h5-7,12-15,19,26H,8-11H2,1-4H3,(H,27,33)(H,28,31)/b18-14+,26-13+
InChIKeyWFYWTEPHSJTERJ-IYUUESTDSA-N
XLogP3.79
TPSA144.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
CID 122445380
methyl 1-(oxan-2-yl)-4-(pyridine-3-carbonylamino)pyrazole-3-carboxylate
CID 154998706
4-[[3-[1-(5-aminopentyl)pyrazol-4-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
CID 140797934
6-(2-hydroxypropan-2-yl)-N-[6-methoxy-2-(oxan-4-yl)indazol-5-yl]pyridine-2-carboxamide
CID 137377513
7-methoxy-N-(6-methoxy-2-pyridinyl)-2-(oxan-4-yl)indazole-5-carboxamide
CID 155438645
methyl 2-(oxan-4-yl)indazole-6-carboxylate
CID 137377490
methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 167451213
tert-butyl N-[[3-[(Z)-1-(aziridin-2-yl)-3-iminoprop-1-en-2-yl]phenyl]methyl]carbamate
CID 163894620
methyl 2-[(3S)-oxolan-3-yl]-5-[[6-(trifluoromethyl)pyridine-2-carbonyl]amino]indazole-6-carboxylate
CID 137377480
methyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-(oxan-4-yl)-6-oxopyridine-3-carboxylate
CID 170945380
methyl 4-[(2,6-dimethoxybenzoyl)amino]-1-methylpyrazole-3-carboxylate
CID 19341646
3-methyl-N-[1-[(3R)-oxolan-3-yl]pyrazol-4-yl]benzamide
CID 97428025

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate (CID 153179960) is methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is [H]/N=C/C(=C\NC(=O)OC(C)(C)C)c1cccc(C(=O)Nc2cn(C3CCOCC3)nc2C(=O)OC)c1.
What is the InChIKey of methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
The InChIKey is WFYWTEPHSJTERJ-IYUUESTDSA-N. The full InChI is InChI=1S/C25H31N5O6/c1-25(2,3)36-24(33)27-14-18(13-26)16-6-5-7-17(12-16)22(31)28-20-15-30(19-8-10-35-11-9-19)29-21(20)23(32)34-4/h5-7,12-15,19,26H,8-11H2,1-4H3,(H,27,33)(H,28,31)/b18-14+,26-13+.
What are the key properties of methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate?
methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate has a molecular weight of 497.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(Z)-3-imino-1-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-en-2-yl]benzoyl]amino]-1-(oxan-4-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 153179960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).