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

C27H31N3O5 — CID 58806761

IUPACtert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
SMILESCOc1ccc(-n2nc(C(=O)C3CC3)cc2-c2ccc(OCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H31N3O5/c1-27(2,3)35-26(32)28-15-16-34-22-11-7-18(8-12-22)24-17-23(25(31)19-5-6-19)29-30(24)20-9-13-21(33-4)14-10-20/h7-14,17,19H,5-6,15-16H2,1-4H3,(H,28,32)
InChIKeyPRPMKRUMIAONIU-UHFFFAOYSA-N
MW477.56 g/mol
LogP5.04
Rot. Bonds9

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

tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate (PubChem CID 58806761) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
PubChem CID58806761
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Nametert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
SMILESCOc1ccc(-n2nc(C(=O)C3CC3)cc2-c2ccc(OCCNC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C27H31N3O5/c1-27(2,3)35-26(32)28-15-16-34-22-11-7-18(8-12-22)24-17-23(25(31)19-5-6-19)29-30(24)20-9-13-21(33-4)14-10-20/h7-14,17,19H,5-6,15-16H2,1-4H3,(H,28,32)
InChIKeyPRPMKRUMIAONIU-UHFFFAOYSA-N
XLogP5.04
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.56
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[4-[3-[methoxy(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate
CID 58806700
[5-[4-(2-aminoethoxy)phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]-cyclopropylmethanone
CID 58806793
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
2-[4-[3-[ethyl(methyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl N-tert-butylcarbamate
CID 90712631
2-[4-[3-(2-methoxyethoxy)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethylurea
CID 21091064
[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]carbamic acid
CID 21090964
2-[4-[1-(4-methoxyphenyl)-3-(trifluoromethyl)pyrazol-5-yl]phenoxy]-N-methylethanamine;hydrochloride
CID 158524383
1-[5-[4-[2-(carbamoylamino)ethoxy]phenyl]-1-(4-methoxyphenyl)pyrazol-3-yl]-1,3,3-trimethylurea
CID 21091141
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl 4-[2-(4-methoxyphenoxy)ethylcarbamoyl]piperidine-1-carboxylate
CID 51232746

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate (CID 58806761) is tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate is COc1ccc(-n2nc(C(=O)C3CC3)cc2-c2ccc(OCCNC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate?
The InChIKey is PRPMKRUMIAONIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-27(2,3)35-26(32)28-15-16-34-22-11-7-18(8-12-22)24-17-23(25(31)19-5-6-19)29-30(24)20-9-13-21(33-4)14-10-20/h7-14,17,19H,5-6,15-16H2,1-4H3,(H,28,32).
What are the key properties of tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate has a molecular weight of 477.56 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[3-(cyclopropanecarbonyl)-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 58806761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).