3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine

C18H27ClN6O4Si — CID 171630150

IUPAC3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine
SMILESC[Si](C)(C)CCOCn1nc(Cl)c([N+](=O)[O-])c1-c1cc(N2CCOCC2)cnc1N
InChIInChI=1S/C18H27ClN6O4Si/c1-30(2,3)9-8-29-12-24-15(16(25(26)27)17(19)22-24)14-10-13(11-21-18(14)20)23-4-6-28-7-5-23/h10-11H,4-9,12H2,1-3H3,(H2,20,21)
InChIKeyQPPQRWWLHOVNNP-UHFFFAOYSA-N
MW454.99 g/mol
LogP3.24
Rot. Bonds8

About 3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine

3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine (PubChem CID 171630150) has the molecular formula C18H27ClN6O4Si and a molecular weight of 454.99 g/mol. Its IUPAC name is 3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine.

Molecular Properties

Compound Name3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine
PubChem CID171630150
Molecular FormulaC18H27ClN6O4Si
Molecular Weight454.99 g/mol
Exact Mass454.16
IUPAC Name3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine
SMILESC[Si](C)(C)CCOCn1nc(Cl)c([N+](=O)[O-])c1-c1cc(N2CCOCC2)cnc1N
InChIInChI=1S/C18H27ClN6O4Si/c1-30(2,3)9-8-29-12-24-15(16(25(26)27)17(19)22-24)14-10-13(11-21-18(14)20)23-4-6-28-7-5-23/h10-11H,4-9,12H2,1-3H3,(H2,20,21)
InChIKeyQPPQRWWLHOVNNP-UHFFFAOYSA-N
XLogP3.24
TPSA121.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.99
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate
CID 171630167
6-chloro-4-[4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]pyridin-3-amine
CID 171630115
2-chloro-5-morpholin-4-ylpyridin-3-amine
CID 59631039
3-[(4-methoxyphenyl)methoxy]-5-morpholin-4-yl-2-nitroaniline
CID 139331354
2-[[5-(3-chlorophenyl)-4-nitropyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 123351166
methyl 4-amino-3-[4-amino-3-chloro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]benzoate
CID 171630161
4-(6-nitro-3-bicyclo[3.1.1]hepta-1,3,5-trienyl)morpholine
CID 173213959
2-[(3-methoxy-5-nitropyrazol-1-yl)methoxy]ethyl-trimethylsilane
CID 66614142
5-(2-amino-5-chlorophenyl)-1-(2-trimethylsilylethoxymethyl)pyrazol-4-amine
CID 171757792
2-[[3-(3-chlorophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]methoxy]ethyl-trimethylsilane
CID 175867784
5-[3-chloro-4-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-2,4-dimethylbenzoate
CID 131736852
7-bromo-5-chloro-2-(2-trimethylsilylethoxymethyl)pyrazolo[4,3-b]pyridin-3-amine
CID 169206863

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine?
The IUPAC name of 3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine (CID 171630150) is 3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine.
What is the SMILES notation for 3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine?
The canonical SMILES for 3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine is C[Si](C)(C)CCOCn1nc(Cl)c([N+](=O)[O-])c1-c1cc(N2CCOCC2)cnc1N.
What is the InChIKey of 3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine?
The InChIKey is QPPQRWWLHOVNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN6O4Si/c1-30(2,3)9-8-29-12-24-15(16(25(26)27)17(19)22-24)14-10-13(11-21-18(14)20)23-4-6-28-7-5-23/h10-11H,4-9,12H2,1-3H3,(H2,20,21).
What are the key properties of 3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine?
3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine has a molecular weight of 454.99 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-4-nitro-2-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]-5-morpholin-4-ylpyridin-2-amine is sourced from PubChem (CID 171630150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).