5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine

C21H15ClN8O2 — CID 170699240

IUPAC5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cn2)cc1
InChIInChI=1S/C21H15ClN8O2/c22-18-11-23-21(27-20(18)17-10-25-29-8-2-1-3-19(17)29)26-15-9-24-28(13-15)12-14-4-6-16(7-5-14)30(31)32/h1-11,13H,12H2,(H,23,26,27)
InChIKeyUMZIYFOMFRBUOY-UHFFFAOYSA-N
MW446.86 g/mol
LogP4.34
Rot. Bonds6

About 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine

5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine (PubChem CID 170699240) has the molecular formula C21H15ClN8O2 and a molecular weight of 446.86 g/mol. Its IUPAC name is 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine
PubChem CID170699240
Molecular FormulaC21H15ClN8O2
Molecular Weight446.86 g/mol
Exact Mass446.10
IUPAC Name5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine
SMILESO=[N+]([O-])c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cn2)cc1
InChIInChI=1S/C21H15ClN8O2/c22-18-11-23-21(27-20(18)17-10-25-29-8-2-1-3-19(17)29)26-15-9-24-28(13-15)12-14-4-6-16(7-5-14)30(31)32/h1-11,13H,12H2,(H,23,26,27)
InChIKeyUMZIYFOMFRBUOY-UHFFFAOYSA-N
XLogP4.34
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 170699278
5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]pyrimidin-2-amine
CID 170699340
5-chloro-2-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 170699244
tert-butyl 3-[[5-chloro-2-[[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]pyrazole-1-carboxylate
CID 170699321
1-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine;methane
CID 157319056
1-N-methyl-4-N-(5-methyl-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-2-nitrobenzene-1,4-diamine
CID 160581005
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[5-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]pyrimidin-2-amine
CID 170699239
5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 171352788
N-[4-[[4-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]prop-2-enamide
CID 170699248
1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 127051621
1-[4-[4-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-ethylpyrazol-1-yl]piperidin-1-yl]ethanone
CID 127050855
(E)-N-[4-[[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 170699203

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine (CID 170699240) is 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine is O=[N+]([O-])c1ccc(Cn2cc(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)cn2)cc1.
What is the InChIKey of 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine?
The InChIKey is UMZIYFOMFRBUOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN8O2/c22-18-11-23-21(27-20(18)17-10-25-29-8-2-1-3-19(17)29)26-15-9-24-28(13-15)12-14-4-6-16(7-5-14)30(31)32/h1-11,13H,12H2,(H,23,26,27).
What are the key properties of 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine?
5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine has a molecular weight of 446.86 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[(4-nitrophenyl)methyl]pyrazol-4-yl]-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 170699240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).