tert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate

C18H21BrFN3O2 — CID 66828844

IUPACtert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccn[nH]1)(c1cc(Br)ccc1F)C1CC1
InChIInChI=1S/C18H21BrFN3O2/c1-17(2,3)25-16(24)22-18(11-4-5-11,15-8-9-21-23-15)13-10-12(19)6-7-14(13)20/h6-11H,4-5H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyFBCPZEHQRZRSSO-UHFFFAOYSA-N
MW410.29 g/mol
LogP4.49
Rot. Bonds4

About tert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate

tert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate (PubChem CID 66828844) has the molecular formula C18H21BrFN3O2 and a molecular weight of 410.29 g/mol. Its IUPAC name is tert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate
PubChem CID66828844
Molecular FormulaC18H21BrFN3O2
Molecular Weight410.29 g/mol
Exact Mass409.08
IUPAC Nametert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccn[nH]1)(c1cc(Br)ccc1F)C1CC1
InChIInChI=1S/C18H21BrFN3O2/c1-17(2,3)25-16(24)22-18(11-4-5-11,15-8-9-21-23-15)13-10-12(19)6-7-14(13)20/h6-11H,4-5H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyFBCPZEHQRZRSSO-UHFFFAOYSA-N
XLogP4.49
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate (CID 66828844) is tert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate is CC(C)(C)OC(=O)NC(c1ccn[nH]1)(c1cc(Br)ccc1F)C1CC1.
What is the InChIKey of tert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate?
The InChIKey is FBCPZEHQRZRSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O2/c1-17(2,3)25-16(24)22-18(11-4-5-11,15-8-9-21-23-15)13-10-12(19)6-7-14(13)20/h6-11H,4-5H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate?
tert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate has a molecular weight of 410.29 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-bromo-2-fluorophenyl)-cyclopropyl-(1H-pyrazol-5-yl)methyl]carbamate is sourced from PubChem (CID 66828844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).