tert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate

C21H29FN4O2 — CID 142417219

IUPACtert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
SMILESCc1nn(C/C(F)=C/CNC(=O)OC(C)(C)C)c(C)c1Cc1ccc(N)cc1
InChIInChI=1S/C21H29FN4O2/c1-14-19(12-16-6-8-18(23)9-7-16)15(2)26(25-14)13-17(22)10-11-24-20(27)28-21(3,4)5/h6-10H,11-13,23H2,1-5H3,(H,24,27)/b17-10-
InChIKeyABJZGSTXWAEJOQ-YVLHZVERSA-N
MW388.49 g/mol
LogP4.05
Rot. Bonds6

About tert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate

tert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate (PubChem CID 142417219) has the molecular formula C21H29FN4O2 and a molecular weight of 388.49 g/mol. Its IUPAC name is tert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
PubChem CID142417219
Molecular FormulaC21H29FN4O2
Molecular Weight388.49 g/mol
Exact Mass388.23
IUPAC Nametert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate
SMILESCc1nn(C/C(F)=C/CNC(=O)OC(C)(C)C)c(C)c1Cc1ccc(N)cc1
InChIInChI=1S/C21H29FN4O2/c1-14-19(12-16-6-8-18(23)9-7-16)15(2)26(25-14)13-17(22)10-11-24-20(27)28-21(3,4)5/h6-10H,11-13,23H2,1-5H3,(H,24,27)/b17-10-
InChIKeyABJZGSTXWAEJOQ-YVLHZVERSA-N
XLogP4.05
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dimethylphenyl)-3-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
CID 3244387
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(4-methylphenyl)propanamide
CID 9550893
Carbamic acid, N-(2,4-difluorophenyl)-, (1R)-2-[3,5-bis(1-methylethyl)-1H-pyrazol-1-yl]-1-methylethyl ester
CID 44589661
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589662
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589700
[(2R)-1-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589778
[(2R)-1-[5-cyclopentyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589779
[(2R)-1-[5-cyclohexyl-3-(trifluoromethyl)pyrazol-1-yl]butan-2-yl] N-(2,4-difluorophenyl)carbamate
CID 44589812
[1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-phenylcarbamate
CID 44589816
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(4-methylphenyl)carbamate
CID 44589859
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-(3-methylphenyl)carbamate
CID 44589860
[(2R)-1-[3,5-di(propan-2-yl)pyrazol-1-yl]-3-methylbutan-2-yl] N-[4-(trifluoromethyl)phenyl]carbamate
CID 44589915

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate (CID 142417219) is tert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate is Cc1nn(C/C(F)=C/CNC(=O)OC(C)(C)C)c(C)c1Cc1ccc(N)cc1.
What is the InChIKey of tert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate?
The InChIKey is ABJZGSTXWAEJOQ-YVLHZVERSA-N. The full InChI is InChI=1S/C21H29FN4O2/c1-14-19(12-16-6-8-18(23)9-7-16)15(2)26(25-14)13-17(22)10-11-24-20(27)28-21(3,4)5/h6-10H,11-13,23H2,1-5H3,(H,24,27)/b17-10-.
What are the key properties of tert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate?
tert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate has a molecular weight of 388.49 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-4-[4-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-1-yl]-3-fluorobut-2-enyl]carbamate is sourced from PubChem (CID 142417219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).