tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate

C14H17FN4O2 — CID 117471970

IUPACtert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cc(N)n[nH]2)ccc1F
InChIInChI=1S/C14H17FN4O2/c1-14(2,3)21-13(20)17-11-6-8(4-5-9(11)15)10-7-12(16)19-18-10/h4-7H,1-3H3,(H,17,20)(H3,16,18,19)
InChIKeyNGWGHQSYVXOOAQ-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate

tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate (PubChem CID 117471970) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate
PubChem CID117471970
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC Nametert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(-c2cc(N)n[nH]2)ccc1F
InChIInChI=1S/C14H17FN4O2/c1-14(2,3)21-13(20)17-11-6-8(4-5-9(11)15)10-7-12(16)19-18-10/h4-7H,1-3H3,(H,17,20)(H3,16,18,19)
InChIKeyNGWGHQSYVXOOAQ-UHFFFAOYSA-N
XLogP3.14
TPSA93.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate (CID 117471970) is tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(-c2cc(N)n[nH]2)ccc1F.
What is the InChIKey of tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate?
The InChIKey is NGWGHQSYVXOOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-14(2,3)21-13(20)17-11-6-8(4-5-9(11)15)10-7-12(16)19-18-10/h4-7H,1-3H3,(H,17,20)(H3,16,18,19).
What are the key properties of tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate?
tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate has a molecular weight of 292.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-amino-1H-pyrazol-5-yl)-2-fluorophenyl]carbamate is sourced from PubChem (CID 117471970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).