methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C19H21N5O2 — CID 50970434

IUPACmethyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(Cc1cccn1-c1cccnc1)C2
InChIInChI=1S/C19H21N5O2/c1-26-19(25)18-11-17-14-22(8-4-10-24(17)21-18)13-16-6-3-9-23(16)15-5-2-7-20-12-15/h2-3,5-7,9,11-12H,4,8,10,13-14H2,1H3
InChIKeyFFRVXONSSONQFI-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.26
Rot. Bonds4

About methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 50970434) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID50970434
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Namemethyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(Cc1cccn1-c1cccnc1)C2
InChIInChI=1S/C19H21N5O2/c1-26-19(25)18-11-17-14-22(8-4-10-24(17)21-18)13-16-6-3-9-23(16)15-5-2-7-20-12-15/h2-3,5-7,9,11-12H,4,8,10,13-14H2,1H3
InChIKeyFFRVXONSSONQFI-UHFFFAOYSA-N
XLogP2.26
TPSA65.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-(3-pyridin-3-ylpropanoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50949120
methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50981247
methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50983299
methyl 5-[(8-hydroxyquinolin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50951202
[(3R)-1-[(1-pyridin-3-ylpyrrol-2-yl)methyl]piperidin-3-yl]methanol
CID 95857174
ethyl 1-(3-methylbutyl)-5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
CID 26222539
methyl 5-[(E)-4-phenylbut-3-enoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50977815
(9aS)-2-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 50965676
1-methoxy-8-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 56854738
methyl 5-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50960366
methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 118705226
methyl 5-[(2-methoxyquinolin-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50953445

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 50970434) is methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is COC(=O)c1cc2n(n1)CCCN(Cc1cccn1-c1cccnc1)C2.
What is the InChIKey of methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is FFRVXONSSONQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-26-19(25)18-11-17-14-22(8-4-10-24(17)21-18)13-16-6-3-9-23(16)15-5-2-7-20-12-15/h2-3,5-7,9,11-12H,4,8,10,13-14H2,1H3.
What are the key properties of methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 351.41 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 50970434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).