tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate

C17H23FN4O2 — CID 171906287

IUPACtert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate
SMILESCc1c(N)ccc(-c2cnn(CCNC(=O)OC(C)(C)C)c2)c1F
InChIInChI=1S/C17H23FN4O2/c1-11-14(19)6-5-13(15(11)18)12-9-21-22(10-12)8-7-20-16(23)24-17(2,3)4/h5-6,9-10H,7-8,19H2,1-4H3,(H,20,23)
InChIKeyKTBCFNRIGJUBEG-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.10
Rot. Bonds4

About tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate (PubChem CID 171906287) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate
PubChem CID171906287
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Nametert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate
SMILESCc1c(N)ccc(-c2cnn(CCNC(=O)OC(C)(C)C)c2)c1F
InChIInChI=1S/C17H23FN4O2/c1-11-14(19)6-5-13(15(11)18)12-9-21-22(10-12)8-7-20-16(23)24-17(2,3)4/h5-6,9-10H,7-8,19H2,1-4H3,(H,20,23)
InChIKeyKTBCFNRIGJUBEG-UHFFFAOYSA-N
XLogP3.10
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-(4-amino-2-chloro-3-methylphenyl)pyrazol-1-yl]propyl]carbamate
CID 171916573
4-(1-butylpyrazol-4-yl)-3-fluoro-2-methylaniline
CID 171906285
2-fluoro-4-methyl-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]benzoic acid
CID 171906097
tert-butyl N-[2-[4-(5-cyano-2-methylphenyl)pyrazol-1-yl]ethyl]carbamate
CID 172915281
tert-butyl N-[2-[4-(2-ethynyl-4,5-difluorophenyl)pyrazol-1-yl]ethyl]carbamate
CID 172909538
methyl 4-amino-5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]pyridine-3-carboxylate
CID 142411634
tert-butyl N-[2-[4-[4-cyano-2-(trifluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 170855209
tert-butyl N-[2-[4-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 171115701
tert-butyl N-[2-[4-[3-amino-5-(difluoromethyl)phenyl]pyrazol-1-yl]ethyl]carbamate
CID 171394108
5-[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazol-4-yl]thiophene-3-carboxylic acid
CID 170456846
tert-butyl N-[3-[4-[4-cyano-2-(trifluoromethoxy)phenyl]pyrazol-1-yl]propyl]carbamate
CID 172914782
(2R)-3-[3-chloro-4-[1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrazol-4-yl]phenoxy]-2-hydroxypropanoic acid
CID 129250706

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate (CID 171906287) is tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate is Cc1c(N)ccc(-c2cnn(CCNC(=O)OC(C)(C)C)c2)c1F.
What is the InChIKey of tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate?
The InChIKey is KTBCFNRIGJUBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-11-14(19)6-5-13(15(11)18)12-9-21-22(10-12)8-7-20-16(23)24-17(2,3)4/h5-6,9-10H,7-8,19H2,1-4H3,(H,20,23).
What are the key properties of tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate has a molecular weight of 334.40 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(4-amino-2-fluoro-3-methylphenyl)pyrazol-1-yl]ethyl]carbamate is sourced from PubChem (CID 171906287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).