(5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

C18H23N5O4 — CID 129473237

IUPAC(5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCCOc1ccc([N+](=O)[O-])cc1CNC[C@H]1CCn2ncc(C(N)=O)c2C1
InChIInChI=1S/C18H23N5O4/c1-2-27-17-4-3-14(23(25)26)8-13(17)10-20-9-12-5-6-22-16(7-12)15(11-21-22)18(19)24/h3-4,8,11-12,20H,2,5-7,9-10H2,1H3,(H2,19,24)/t12-/m0/s1
InChIKeyFEXPDQRLVQXXQZ-LBPRGKRZSA-N
MW373.41 g/mol
LogP1.64
Rot. Bonds8

About (5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

(5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 129473237) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
PubChem CID129473237
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name(5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCCOc1ccc([N+](=O)[O-])cc1CNC[C@H]1CCn2ncc(C(N)=O)c2C1
InChIInChI=1S/C18H23N5O4/c1-2-27-17-4-3-14(23(25)26)8-13(17)10-20-9-12-5-6-22-16(7-12)15(11-21-22)18(19)24/h3-4,8,11-12,20H,2,5-7,9-10H2,1H3,(H2,19,24)/t12-/m0/s1
InChIKeyFEXPDQRLVQXXQZ-LBPRGKRZSA-N
XLogP1.64
TPSA125.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[(3-phenylmethoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 128974725
4-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120961729
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
(5R)-5-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 129474537
N-[[2-(ethoxymethoxy)-5-nitrophenyl]methyl]ethanamine
CID 65369396
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
4-(2,6-dimethylmorpholin-4-yl)-N-[(2-ethoxy-5-nitrophenyl)methyl]butan-1-amine
CID 119106865
(5S)-5-[[[(2S)-1-methoxy-3-phenylpropan-2-yl]amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 129489612
2-ethyl-4-nitrobenzamide
CID 22004501
5-bromo-N-[(2-ethoxy-5-nitrophenyl)methyl]pyridin-2-amine
CID 71846210
2-[(cyclopropylmethylamino)methyl]-4-nitrophenol
CID 115602981

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of (5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (CID 129473237) is (5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for (5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for (5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is CCOc1ccc([N+](=O)[O-])cc1CNC[C@H]1CCn2ncc(C(N)=O)c2C1.
What is the InChIKey of (5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is FEXPDQRLVQXXQZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-2-27-17-4-3-14(23(25)26)8-13(17)10-20-9-12-5-6-22-16(7-12)15(11-21-22)18(19)24/h3-4,8,11-12,20H,2,5-7,9-10H2,1H3,(H2,19,24)/t12-/m0/s1.
What are the key properties of (5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
(5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 373.41 g/mol, XLogP of 1.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 129473237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).