tert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate

C20H22BrFN6O3 — CID 166391462

IUPACtert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(CC(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1
InChIInChI=1S/C20H22BrFN6O3/c1-20(2,3)31-19(30)24-14-8-23-27(10-14)12-17(29)25-18-15(21)11-28(26-18)9-13-6-4-5-7-16(13)22/h4-8,10-11H,9,12H2,1-3H3,(H,24,30)(H,25,26,29)
InChIKeyCMJBJCWSKMMJDA-UHFFFAOYSA-N
MW493.34 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate

tert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate (PubChem CID 166391462) has the molecular formula C20H22BrFN6O3 and a molecular weight of 493.34 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate
PubChem CID166391462
Molecular FormulaC20H22BrFN6O3
Molecular Weight493.34 g/mol
Exact Mass492.09
IUPAC Nametert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnn(CC(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1
InChIInChI=1S/C20H22BrFN6O3/c1-20(2,3)31-19(30)24-14-8-23-27(10-14)12-17(29)25-18-15(21)11-28(26-18)9-13-6-4-5-7-16(13)22/h4-8,10-11H,9,12H2,1-3H3,(H,24,30)(H,25,26,29)
InChIKeyCMJBJCWSKMMJDA-UHFFFAOYSA-N
XLogP4.02
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.34
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502809
tert-butyl N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]carbamate
CID 65143031
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19399998
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2,2-diphenylacetamide
CID 39854123
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19580629
tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
CID 65142970
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 19287684
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)urea
CID 39853470
2-[3-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492219
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-[2-oxo-3-(trifluoromethyl)piperidin-1-yl]acetamide
CID 166391459
(E)-N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
CID 19287715
N-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3,4-dimethylbenzamide
CID 19287651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate (CID 166391462) is tert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate is CC(C)(C)OC(=O)Nc1cnn(CC(=O)Nc2nn(Cc3ccccc3F)cc2Br)c1.
What is the InChIKey of tert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate?
The InChIKey is CMJBJCWSKMMJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN6O3/c1-20(2,3)31-19(30)24-14-8-23-27(10-14)12-17(29)25-18-15(21)11-28(26-18)9-13-6-4-5-7-16(13)22/h4-8,10-11H,9,12H2,1-3H3,(H,24,30)(H,25,26,29).
What are the key properties of tert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate?
tert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate has a molecular weight of 493.34 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 166391462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).