[5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine

C21H27N5O4 — CID 145229033

IUPAC[5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine
SMILESC=O.CN.COc1ncc(-c2nn(-c3ccccc3)c(N)c2C)cc1COC(C)=O
InChIInChI=1S/C19H20N4O3.CH5N.CH2O/c1-12-17(22-23(18(12)20)16-7-5-4-6-8-16)14-9-15(11-26-13(2)24)19(25-3)21-10-14;2*1-2/h4-10H,11,20H2,1-3H3;2H2,1H3;1H2
InChIKeySIYRZNIUPKBYEL-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.29
Rot. Bonds5

About [5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine

[5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine (PubChem CID 145229033) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is [5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine.

Molecular Properties

Compound Name[5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine
PubChem CID145229033
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name[5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine
SMILESC=O.CN.COc1ncc(-c2nn(-c3ccccc3)c(N)c2C)cc1COC(C)=O
InChIInChI=1S/C19H20N4O3.CH5N.CH2O/c1-12-17(22-23(18(12)20)16-7-5-4-6-8-16)14-9-15(11-26-13(2)24)19(25-3)21-10-14;2*1-2/h4-10H,11,20H2,1-3H3;2H2,1H3;1H2
InChIKeySIYRZNIUPKBYEL-UHFFFAOYSA-N
XLogP2.29
TPSA135.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine?
The IUPAC name of [5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine (CID 145229033) is [5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine.
What is the SMILES notation for [5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine?
The canonical SMILES for [5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine is C=O.CN.COc1ncc(-c2nn(-c3ccccc3)c(N)c2C)cc1COC(C)=O.
What is the InChIKey of [5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine?
The InChIKey is SIYRZNIUPKBYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3.CH5N.CH2O/c1-12-17(22-23(18(12)20)16-7-5-4-6-8-16)14-9-15(11-26-13(2)24)19(25-3)21-10-14;2*1-2/h4-10H,11,20H2,1-3H3;2H2,1H3;1H2.
What are the key properties of [5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine?
[5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine has a molecular weight of 413.48 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-amino-4-methyl-1-phenylpyrazol-3-yl)-2-methoxy-3-pyridinyl]methyl acetate;formaldehyde;methanamine is sourced from PubChem (CID 145229033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).