methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate

C18H21N7O2 — CID 56909198

IUPACmethyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1CN1CCc2nnc(Cc3cccnc3)n2CC1
InChIInChI=1S/C18H21N7O2/c1-27-18(26)17-14(11-20-23-17)12-24-6-4-15-21-22-16(25(15)8-7-24)9-13-3-2-5-19-10-13/h2-3,5,10-11H,4,6-9,12H2,1H3,(H,20,23)
InChIKeyREXXWPABGUAQLT-UHFFFAOYSA-N
MW367.41 g/mol
LogP0.83
Rot. Bonds5

About methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate

methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate (PubChem CID 56909198) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate
PubChem CID56909198
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Namemethyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1CN1CCc2nnc(Cc3cccnc3)n2CC1
InChIInChI=1S/C18H21N7O2/c1-27-18(26)17-14(11-20-23-17)12-24-6-4-15-21-22-16(25(15)8-7-24)9-13-3-2-5-19-10-13/h2-3,5,10-11H,4,6-9,12H2,1H3,(H,20,23)
InChIKeyREXXWPABGUAQLT-UHFFFAOYSA-N
XLogP0.83
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate with MolForge

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Related Compounds

[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methanol
CID 97405384
methyl 4-[[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56895705
7-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 56901130
N-[[7-[(4-methoxy-2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-3-pyridin-3-ylpropanamide
CID 29086807
methyl 4-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-1H-pyrazole-5-carboxylate
CID 56907464
7-[[(3R)-oxolan-3-yl]methyl]-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 95715174
7-(oxolan-3-ylmethyl)-3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 56901733
2-morpholin-4-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]ethanone
CID 118789179
(3R)-3-pyrazol-1-yl-1-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]butan-1-one
CID 97143512
(2-methyl-1,3-thiazol-4-yl)-[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methanone
CID 70756393
N-[2-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 26280459
N-[2-[7-[(3-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-methylpropanamide
CID 42347720

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate (CID 56909198) is methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1CN1CCc2nnc(Cc3cccnc3)n2CC1.
What is the InChIKey of methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate?
The InChIKey is REXXWPABGUAQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-27-18(26)17-14(11-20-23-17)12-24-6-4-15-21-22-16(25(15)8-7-24)9-13-3-2-5-19-10-13/h2-3,5,10-11H,4,6-9,12H2,1H3,(H,20,23).
What are the key properties of methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate?
methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 56909198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).