[5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol

C16H16ClN5O — CID 166644963

IUPAC[5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol
SMILESC=NCCc1cc(Cl)c2cc(CO)c(-c3cnn(C)c3)nc2n1
InChIInChI=1S/C16H16ClN5O/c1-18-4-3-12-6-14(17)13-5-10(9-23)15(21-16(13)20-12)11-7-19-22(2)8-11/h5-8,23H,1,3-4,9H2,2H3
InChIKeyFHOKERXJQYUCIP-UHFFFAOYSA-N
MW329.79 g/mol
LogP2.42
Rot. Bonds5

About [5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol

[5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol (PubChem CID 166644963) has the molecular formula C16H16ClN5O and a molecular weight of 329.79 g/mol. Its IUPAC name is [5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol.

Molecular Properties

Compound Name[5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol
PubChem CID166644963
Molecular FormulaC16H16ClN5O
Molecular Weight329.79 g/mol
Exact Mass329.10
IUPAC Name[5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol
SMILESC=NCCc1cc(Cl)c2cc(CO)c(-c3cnn(C)c3)nc2n1
InChIInChI=1S/C16H16ClN5O/c1-18-4-3-12-6-14(17)13-5-10(9-23)15(21-16(13)20-12)11-7-19-22(2)8-11/h5-8,23H,1,3-4,9H2,2H3
InChIKeyFHOKERXJQYUCIP-UHFFFAOYSA-N
XLogP2.42
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol?
The IUPAC name of [5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol (CID 166644963) is [5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol.
What is the SMILES notation for [5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol?
The canonical SMILES for [5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol is C=NCCc1cc(Cl)c2cc(CO)c(-c3cnn(C)c3)nc2n1.
What is the InChIKey of [5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol?
The InChIKey is FHOKERXJQYUCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O/c1-18-4-3-12-6-14(17)13-5-10(9-23)15(21-16(13)20-12)11-7-19-22(2)8-11/h5-8,23H,1,3-4,9H2,2H3.
What are the key properties of [5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol?
[5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol has a molecular weight of 329.79 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-7-[2-(methylideneamino)ethyl]-2-(1-methylpyrazol-4-yl)-1,8-naphthyridin-3-yl]methanol is sourced from PubChem (CID 166644963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).