[3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid

C14H17FN4O2 — CID 67406520

IUPAC[3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cn(-c2cccc(F)c2)nc1N
InChIInChI=1S/C14H17FN4O2/c1-14(2,3)19(13(20)21)11-8-18(17-12(11)16)10-6-4-5-9(15)7-10/h4-8H,1-3H3,(H2,16,17)(H,20,21)
InChIKeyCZZYCGFRHIBOPJ-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.88
Rot. Bonds2

About [3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid

[3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid (PubChem CID 67406520) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is [3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid
PubChem CID67406520
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Name[3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cn(-c2cccc(F)c2)nc1N
InChIInChI=1S/C14H17FN4O2/c1-14(2,3)19(13(20)21)11-8-18(17-12(11)16)10-6-4-5-9(15)7-10/h4-8H,1-3H3,(H2,16,17)(H,20,21)
InChIKeyCZZYCGFRHIBOPJ-UHFFFAOYSA-N
XLogP2.88
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-fluorophenyl)-4-methylpyrazol-3-amine
CID 62677931
1-(3-fluorophenyl)pyrazole-3,4-dicarboxylic acid
CID 82131402
1-(3-fluorophenyl)-3-methylpyrazol-4-amine
CID 83222800
1-(3-fluorophenyl)-4-phenylpyrazole-3-carboxylic acid
CID 21418433
(2-aminophenyl)-tert-butylcarbamic acid
CID 66632268
2-[[1-(3-fluorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid
CID 154846007
ethyl 4-bromo-1-(3-fluorophenyl)pyrazole-3-carboxylate
CID 162639246
[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methanol
CID 84617796
N-(1-amino-2-methyl-1-oxopropan-2-yl)-1-(3-fluorophenyl)pyrazole-3-carboxamide
CID 47896374
3-tert-butyl-1-(3-fluorophenyl)-1,2,4-triazole
CID 146480400
3-(3-fluorophenyl)-5-methylimidazole-4-carboxylic acid
CID 82472525
[1-(3-fluorophenyl)pyrazol-4-yl] hydrogen carbonate
CID 117230392

Frequently Asked Questions

What is the IUPAC name of [3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid?
The IUPAC name of [3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid (CID 67406520) is [3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid?
The canonical SMILES for [3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)c1cn(-c2cccc(F)c2)nc1N.
What is the InChIKey of [3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid?
The InChIKey is CZZYCGFRHIBOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-14(2,3)19(13(20)21)11-8-18(17-12(11)16)10-6-4-5-9(15)7-10/h4-8H,1-3H3,(H2,16,17)(H,20,21).
What are the key properties of [3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid?
[3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid has a molecular weight of 292.31 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-1-(3-fluorophenyl)pyrazol-4-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 67406520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).