tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate

C17H23FN4O2 — CID 136558664

IUPACtert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate
SMILESCCn1cc(NCc2cc(F)ccc2NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C17H23FN4O2/c1-5-22-11-14(10-20-22)19-9-12-8-13(18)6-7-15(12)21-16(23)24-17(2,3)4/h6-8,10-11,19H,5,9H2,1-4H3,(H,21,23)
InChIKeyPNQGTDMNLXUZPA-UHFFFAOYSA-N
MW334.40 g/mol
LogP4.00
Rot. Bonds5

About tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate

tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate (PubChem CID 136558664) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate
PubChem CID136558664
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Nametert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate
SMILESCCn1cc(NCc2cc(F)ccc2NC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C17H23FN4O2/c1-5-22-11-14(10-20-22)19-9-12-8-13(18)6-7-15(12)21-16(23)24-17(2,3)4/h6-8,10-11,19H,5,9H2,1-4H3,(H,21,23)
InChIKeyPNQGTDMNLXUZPA-UHFFFAOYSA-N
XLogP4.00
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-(1-ethylpyrazol-4-yl)carbamate
CID 65142970
N-[(2,4-difluorophenyl)methyl]-1-ethylpyrazol-4-amine
CID 43543559
tert-butyl N-[3-[(1-ethylpyrazol-4-yl)methylamino]phenyl]carbamate
CID 107239945
tert-butyl N-[4-fluoro-2-(propanoylamino)phenyl]carbamate
CID 56783735
1-ethyl-N-[(2-methoxyphenyl)methyl]pyrazol-4-amine
CID 19625854
2-[4-[(2,4-difluorophenyl)methylamino]pyrazol-1-yl]-N-methylacetamide
CID 60931443
4-fluoro-2-[[[1-(2-methoxyethyl)pyrazol-4-yl]amino]methyl]phenol
CID 103947895
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685
tert-butyl N-[4-fluoro-2-[(1-methylpyrrol-3-yl)methylamino]phenyl]carbamate
CID 107240795
tert-butyl N-[4-iodo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]carbamate
CID 134814577
tert-butyl N-[1-(2-amino-2-oxoethyl)pyrazol-4-yl]carbamate
CID 65143031
2-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]methyl]phenyl]acetic acid
CID 121207712

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate (CID 136558664) is tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate is CCn1cc(NCc2cc(F)ccc2NC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate?
The InChIKey is PNQGTDMNLXUZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-5-22-11-14(10-20-22)19-9-12-8-13(18)6-7-15(12)21-16(23)24-17(2,3)4/h6-8,10-11,19H,5,9H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate?
tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate has a molecular weight of 334.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(1-ethylpyrazol-4-yl)amino]methyl]-4-fluorophenyl]carbamate is sourced from PubChem (CID 136558664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).