4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane

C17H26FN5O2 — CID 165010821

IUPAC4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane
SMILESC.CCOc1cc(CN)cc(F)c1-n1nc(C(C)C)c(N)c1C(N)=O
InChIInChI=1S/C16H22FN5O2.CH4/c1-4-24-11-6-9(7-18)5-10(17)14(11)22-15(16(20)23)12(19)13(21-22)8(2)3;/h5-6,8H,4,7,18-19H2,1-3H3,(H2,20,23);1H4
InChIKeyJRFFOLYVWOAKQQ-UHFFFAOYSA-N
MW351.43 g/mol
LogP2.31
Rot. Bonds6

About 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane

4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane (PubChem CID 165010821) has the molecular formula C17H26FN5O2 and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane.

Molecular Properties

Compound Name4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane
PubChem CID165010821
Molecular FormulaC17H26FN5O2
Molecular Weight351.43 g/mol
Exact Mass351.21
IUPAC Name4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane
SMILESC.CCOc1cc(CN)cc(F)c1-n1nc(C(C)C)c(N)c1C(N)=O
InChIInChI=1S/C16H22FN5O2.CH4/c1-4-24-11-6-9(7-18)5-10(17)14(11)22-15(16(20)23)12(19)13(21-22)8(2)3;/h5-6,8H,4,7,18-19H2,1-3H3,(H2,20,23);1H4
InChIKeyJRFFOLYVWOAKQQ-UHFFFAOYSA-N
XLogP2.31
TPSA122.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane?
The IUPAC name of 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane (CID 165010821) is 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane.
What is the SMILES notation for 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane?
The canonical SMILES for 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane is C.CCOc1cc(CN)cc(F)c1-n1nc(C(C)C)c(N)c1C(N)=O.
What is the InChIKey of 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane?
The InChIKey is JRFFOLYVWOAKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5O2.CH4/c1-4-24-11-6-9(7-18)5-10(17)14(11)22-15(16(20)23)12(19)13(21-22)8(2)3;/h5-6,8H,4,7,18-19H2,1-3H3,(H2,20,23);1H4.
What are the key properties of 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane?
4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane has a molecular weight of 351.43 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(aminomethyl)-2-ethoxy-6-fluorophenyl]-3-propan-2-ylpyrazole-5-carboxamide;methane is sourced from PubChem (CID 165010821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).