4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline

C22H19N5 — CID 123655659

IUPAC4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline
SMILES[C-]#[N+]c1ccc(N(C)Cc2ccn3ncc(-c4ccc(N)cc4)c3c2)cc1
InChIInChI=1S/C22H19N5/c1-24-19-7-9-20(10-8-19)26(2)15-16-11-12-27-22(13-16)21(14-25-27)17-3-5-18(23)6-4-17/h3-14H,15,23H2,2H3
InChIKeyLMBWUVIVVYOJOW-UHFFFAOYSA-N
MW353.43 g/mol
LogP4.77
Rot. Bonds4

About 4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline

4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline (PubChem CID 123655659) has the molecular formula C22H19N5 and a molecular weight of 353.43 g/mol. Its IUPAC name is 4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline
PubChem CID123655659
Molecular FormulaC22H19N5
Molecular Weight353.43 g/mol
Exact Mass353.16
IUPAC Name4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline
SMILES[C-]#[N+]c1ccc(N(C)Cc2ccn3ncc(-c4ccc(N)cc4)c3c2)cc1
InChIInChI=1S/C22H19N5/c1-24-19-7-9-20(10-8-19)26(2)15-16-11-12-27-22(13-16)21(14-25-27)17-3-5-18(23)6-4-17/h3-14H,15,23H2,2H3
InChIKeyLMBWUVIVVYOJOW-UHFFFAOYSA-N
XLogP4.77
TPSA50.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]phenyl]propanamide
CID 123509622
4-chloro-N-[[3-[4-(fluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]-N-methylaniline
CID 118554437
N-methyl-N-[[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridin-5-yl]methyl]aniline
CID 123297366
4-(5-ethoxypyrazolo[1,5-a]pyridin-3-yl)aniline
CID 177175604
N-(4-isocyanophenyl)-N-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyridine-5-carboxamide
CID 123214881
4-N-[(3-chlorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 28895019
4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 103038289
(3-methylpyrazolo[1,5-a]pyridin-5-yl)methanol
CID 158915350
N-[(4-aminophenyl)methyl]-N-methylpyrazolo[1,5-a]pyrazin-4-amine
CID 104732904
4-N-methyl-4-N-(pyrimidin-2-ylmethyl)benzene-1,4-diamine
CID 62699938
aniline;N-benzyl-N-methylaniline
CID 163577424
5-[(4-ethyl-N-methylanilino)methyl]-2-methylaniline
CID 62003419

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline?
The IUPAC name of 4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline (CID 123655659) is 4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline.
What is the SMILES notation for 4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline?
The canonical SMILES for 4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline is [C-]#[N+]c1ccc(N(C)Cc2ccn3ncc(-c4ccc(N)cc4)c3c2)cc1.
What is the InChIKey of 4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline?
The InChIKey is LMBWUVIVVYOJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5/c1-24-19-7-9-20(10-8-19)26(2)15-16-11-12-27-22(13-16)21(14-25-27)17-3-5-18(23)6-4-17/h3-14H,15,23H2,2H3.
What are the key properties of 4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline?
4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline has a molecular weight of 353.43 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-isocyano-N-methylanilino)methyl]pyrazolo[1,5-a]pyridin-3-yl]aniline is sourced from PubChem (CID 123655659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).