tert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate

C19H27BrN4O2 — CID 100623822

IUPACtert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate
SMILESCCc1nn(C)cc1CNc1cc(Br)cc(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27BrN4O2/c1-7-15-13(11-24(6)23-15)10-21-16-9-14(20)8-12(2)17(16)22-18(25)26-19(3,4)5/h8-9,11,21H,7,10H2,1-6H3,(H,22,25)
InChIKeyDUQDAGYKDHCCHG-UHFFFAOYSA-N
MW423.36 g/mol
LogP5.01
Rot. Bonds5

About tert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate

tert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate (PubChem CID 100623822) has the molecular formula C19H27BrN4O2 and a molecular weight of 423.36 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate
PubChem CID100623822
Molecular FormulaC19H27BrN4O2
Molecular Weight423.36 g/mol
Exact Mass422.13
IUPAC Nametert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate
SMILESCCc1nn(C)cc1CNc1cc(Br)cc(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C19H27BrN4O2/c1-7-15-13(11-24(6)23-15)10-21-16-9-14(20)8-12(2)17(16)22-18(25)26-19(3,4)5/h8-9,11,21H,7,10H2,1-6H3,(H,22,25)
InChIKeyDUQDAGYKDHCCHG-UHFFFAOYSA-N
XLogP5.01
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.36
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate (CID 100623822) is tert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate is CCc1nn(C)cc1CNc1cc(Br)cc(C)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate?
The InChIKey is DUQDAGYKDHCCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN4O2/c1-7-15-13(11-24(6)23-15)10-21-16-9-14(20)8-12(2)17(16)22-18(25)26-19(3,4)5/h8-9,11,21H,7,10H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate?
tert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate has a molecular weight of 423.36 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]-6-methylphenyl]carbamate is sourced from PubChem (CID 100623822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).