tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate

C26H32N4O6 — CID 58806700

IUPACtert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
SMILESCOc1ccc(-n2nc(C(=O)N(C)OC)cc2-c2ccc(OCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C26H32N4O6/c1-26(2,3)36-25(32)27-15-16-35-21-11-7-18(8-12-21)23-17-22(24(31)29(4)34-6)28-30(23)19-9-13-20(33-5)14-10-19/h7-14,17H,15-16H2,1-6H3,(H,27,32)
InChIKeyCGOCLRMOKBGRCF-UHFFFAOYSA-N
MW496.56 g/mol
LogP4.08
Rot. Bonds9

About tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate (PubChem CID 58806700) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
PubChem CID58806700
Molecular FormulaC26H32N4O6
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Nametert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
SMILESCOc1ccc(-n2nc(C(=O)N(C)OC)cc2-c2ccc(OCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C26H32N4O6/c1-26(2,3)36-25(32)27-15-16-35-21-11-7-18(8-12-21)23-17-22(24(31)29(4)34-6)28-30(23)19-9-13-20(33-5)14-10-19/h7-14,17H,15-16H2,1-6H3,(H,27,32)
InChIKeyCGOCLRMOKBGRCF-UHFFFAOYSA-N
XLogP4.08
TPSA104.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
CID 58806761
2-[4-[3-[ethyl(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl N-tert-butylcarbamate
CID 90712631
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
methyl N-[2-[2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]ethylamino]-2-oxoethyl]carbamate
CID 58806823
tert-butyl N-[2-[4-[4-acetyl-2-(4-methoxyphenyl)imidazol-1-yl]phenoxy]ethyl]carbamate
CID 142920134
1-[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]-1,3,3-trimethylurea
CID 21091141
2-[4-[3-(2-methoxyethoxy)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea
CID 21091064
[4-[3-[methoxy(methyl)carbamoyl]-1-(6-methoxy-3-pyridinyl)pyrazol-5-yl]phenyl]methyl N-tert-butylcarbamate
CID 90687518
[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid
CID 21090964
[5-[4-(2-aminoethoxy)phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]-cyclopropylmethanone
CID 58806793
5-[4-[2-(carbamoylamino)ethyl]phenyl]-N-methoxy-1-(6-methoxy-3-pyridinyl)-N-methylpyrazole-3-carboxamide
CID 21090968
N-[2-[4-[1-(6-methoxy-3-pyridinyl)-3-prop-1-en-2-ylpyrazol-5-yl]phenoxy]ethyl]carbamate
CID 21090821

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate (CID 58806700) is tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate is COc1ccc(-n2nc(C(=O)N(C)OC)cc2-c2ccc(OCCNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate?
The InChIKey is CGOCLRMOKBGRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-26(2,3)36-25(32)27-15-16-35-21-11-7-18(8-12-21)23-17-22(24(31)29(4)34-6)28-30(23)19-9-13-20(33-5)14-10-19/h7-14,17H,15-16H2,1-6H3,(H,27,32).
What are the key properties of tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate has a molecular weight of 496.56 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 58806700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).