tert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate

C22H28FN5O2 — CID 71165895

IUPACtert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate
SMILESCC1C=C(c2c(NCCNC(=O)OC(C)(C)C)n[nH]c2-c2ccc(F)cc2)C=CN1
InChIInChI=1S/C22H28FN5O2/c1-14-13-16(9-10-24-14)18-19(15-5-7-17(23)8-6-15)27-28-20(18)25-11-12-26-21(29)30-22(2,3)4/h5-10,13-14,24H,11-12H2,1-4H3,(H,26,29)(H2,25,27,28)
InChIKeyZVHPMIBEPXLNDC-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.04
Rot. Bonds6

About tert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate

tert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate (PubChem CID 71165895) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate
PubChem CID71165895
Molecular FormulaC22H28FN5O2
Molecular Weight413.50 g/mol
Exact Mass413.22
IUPAC Nametert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate
SMILESCC1C=C(c2c(NCCNC(=O)OC(C)(C)C)n[nH]c2-c2ccc(F)cc2)C=CN1
InChIInChI=1S/C22H28FN5O2/c1-14-13-16(9-10-24-14)18-19(15-5-7-17(23)8-6-15)27-28-20(18)25-11-12-26-21(29)30-22(2,3)4/h5-10,13-14,24H,11-12H2,1-4H3,(H,26,29)(H2,25,27,28)
InChIKeyZVHPMIBEPXLNDC-UHFFFAOYSA-N
XLogP4.04
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate (CID 71165895) is tert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate is CC1C=C(c2c(NCCNC(=O)OC(C)(C)C)n[nH]c2-c2ccc(F)cc2)C=CN1.
What is the InChIKey of tert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate?
The InChIKey is ZVHPMIBEPXLNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/c1-14-13-16(9-10-24-14)18-19(15-5-7-17(23)8-6-15)27-28-20(18)25-11-12-26-21(29)30-22(2,3)4/h5-10,13-14,24H,11-12H2,1-4H3,(H,26,29)(H2,25,27,28).
What are the key properties of tert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate?
tert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate has a molecular weight of 413.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(4-fluorophenyl)-4-(2-methyl-1,2-dihydropyridin-4-yl)-1H-pyrazol-3-yl]amino]ethyl]carbamate is sourced from PubChem (CID 71165895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).