tert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid

C17H21FN4O3 — CID 70365466

IUPACtert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid
SMILESCC(C)(C)N(CCNC(=O)c1[nH]ncc1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H21FN4O3/c1-17(2,3)22(16(24)25)9-8-19-15(23)14-13(10-20-21-14)11-4-6-12(18)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,19,23)(H,20,21)(H,24,25)
InChIKeyZFXKTURMADYSKR-UHFFFAOYSA-N
MW348.38 g/mol
LogP2.72
Rot. Bonds5

About tert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid

tert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid (PubChem CID 70365466) has the molecular formula C17H21FN4O3 and a molecular weight of 348.38 g/mol. Its IUPAC name is tert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid
PubChem CID70365466
Molecular FormulaC17H21FN4O3
Molecular Weight348.38 g/mol
Exact Mass348.16
IUPAC Nametert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid
SMILESCC(C)(C)N(CCNC(=O)c1[nH]ncc1-c1ccc(F)cc1)C(=O)O
InChIInChI=1S/C17H21FN4O3/c1-17(2,3)22(16(24)25)9-8-19-15(23)14-13(10-20-21-14)11-4-6-12(18)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,19,23)(H,20,21)(H,24,25)
InChIKeyZFXKTURMADYSKR-UHFFFAOYSA-N
XLogP2.72
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminoethyl)-4-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19768638
tert-butyl-[2-[[4-(4-fluorophenyl)-1-methylpyrazole-3-carbonyl]amino]ethyl]carbamic acid
CID 70365269
tert-butyl-[2-[(4-phenyl-1,2-oxazole-3-carbonyl)amino]ethyl]carbamic acid
CID 70365205
3-[2-[(4-pyridin-4-yl-1H-pyrazole-5-carbonyl)amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166425022
tert-butyl-[2-[[5-(2-fluorophenyl)-1,3-thiazole-4-carbonyl]amino]ethyl]carbamic acid
CID 70365247
N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-4-pyridin-4-yl-1H-pyrazole-5-carboxamide
CID 166300242
tert-butyl-[2-[2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]ethylamino]ethyl]carbamic acid
CID 22346313
3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]-2-methylpropanoic acid
CID 105423684
tert-butyl-[2-[[5-(3-chlorophenyl)-1,3-oxazole-4-carbonyl]amino]ethyl]carbamic acid
CID 70365322
N-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 117076489
tert-butyl-[2-(methylamino)ethyl]carbamic acid;hydrochloride
CID 71651161
N-[2-(dimethylamino)ethyl]-3-phenylpyridine-4-carboxamide
CID 91804668

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid (CID 70365466) is tert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid is CC(C)(C)N(CCNC(=O)c1[nH]ncc1-c1ccc(F)cc1)C(=O)O.
What is the InChIKey of tert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid?
The InChIKey is ZFXKTURMADYSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O3/c1-17(2,3)22(16(24)25)9-8-19-15(23)14-13(10-20-21-14)11-4-6-12(18)7-5-11/h4-7,10H,8-9H2,1-3H3,(H,19,23)(H,20,21)(H,24,25).
What are the key properties of tert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid?
tert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid has a molecular weight of 348.38 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[[4-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]amino]ethyl]carbamic acid is sourced from PubChem (CID 70365466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).