(5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

C17H21BrN4O2 — CID 100630985

IUPAC(5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCOc1ccc(CNC[C@H]2CCn3ncc(C(N)=O)c3C2)cc1Br
InChIInChI=1S/C17H21BrN4O2/c1-24-16-3-2-11(6-14(16)18)8-20-9-12-4-5-22-15(7-12)13(10-21-22)17(19)23/h2-3,6,10,12,20H,4-5,7-9H2,1H3,(H2,19,23)/t12-/m0/s1
InChIKeyAAVIEZZEYUDVOR-LBPRGKRZSA-N
MW393.29 g/mol
LogP2.11
Rot. Bonds6

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

(5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (PubChem CID 100630985) has the molecular formula C17H21BrN4O2 and a molecular weight of 393.29 g/mol. Its IUPAC name is (5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
PubChem CID100630985
Molecular FormulaC17H21BrN4O2
Molecular Weight393.29 g/mol
Exact Mass392.08
IUPAC Name(5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
SMILESCOc1ccc(CNC[C@H]2CCn3ncc(C(N)=O)c3C2)cc1Br
InChIInChI=1S/C17H21BrN4O2/c1-24-16-3-2-11(6-14(16)18)8-20-9-12-4-5-22-15(7-12)13(10-21-22)17(19)23/h2-3,6,10,12,20H,4-5,7-9H2,1H3,(H2,19,23)/t12-/m0/s1
InChIKeyAAVIEZZEYUDVOR-LBPRGKRZSA-N
XLogP2.11
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-5-[[(5-bromothiophen-3-yl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 129474634
(5S)-5-[[(2-ethoxy-5-nitrophenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 129473237
(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-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929394
5-[[(1-methylpyrrol-3-yl)methylamino]methyl]-N-propan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 128994905
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039565
2-[(3-bromo-4-methoxyphenyl)methylamino]-1-pyrrolidin-1-ylethanone
CID 112684699
3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 119767075
[5-[[(6-methoxy-2-pyridinyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 128971210
5-[(cyclopropylmethylamino)methyl]-N'-hydroxy-2-methoxybenzenecarboximidamide
CID 77065912
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 43317290
(5R)-5-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide
CID 129474537

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
The IUPAC name of (5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide (CID 100630985) is (5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide.
What is the SMILES notation for (5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
The canonical SMILES for (5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is COc1ccc(CNC[C@H]2CCn3ncc(C(N)=O)c3C2)cc1Br.
What is the InChIKey of (5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
The InChIKey is AAVIEZZEYUDVOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21BrN4O2/c1-24-16-3-2-11(6-14(16)18)8-20-9-12-4-5-22-15(7-12)13(10-21-22)17(19)23/h2-3,6,10,12,20H,4-5,7-9H2,1H3,(H2,19,23)/t12-/m0/s1.
What are the key properties of (5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide?
(5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide has a molecular weight of 393.29 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide is sourced from PubChem (CID 100630985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).