2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid

C21H26N4O3 — CID 72894124

IUPAC2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCCn2nc(CNC(=O)C3CCC3)cc2C1
InChIInChI=1S/C21H26N4O3/c26-20(15-6-3-7-15)22-12-17-11-18-14-24(9-4-10-25(18)23-17)13-16-5-1-2-8-19(16)21(27)28/h1-2,5,8,11,15H,3-4,6-7,9-10,12-14H2,(H,22,26)(H,27,28)
InChIKeyMHIJEABWJYXJJM-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.40
Rot. Bonds6

About 2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid

2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid (PubChem CID 72894124) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid
PubChem CID72894124
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1CCCn2nc(CNC(=O)C3CCC3)cc2C1
InChIInChI=1S/C21H26N4O3/c26-20(15-6-3-7-15)22-12-17-11-18-14-24(9-4-10-25(18)23-17)13-16-5-1-2-8-19(16)21(27)28/h1-2,5,8,11,15H,3-4,6-7,9-10,12-14H2,(H,22,26)(H,27,28)
InChIKeyMHIJEABWJYXJJM-UHFFFAOYSA-N
XLogP2.40
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-[(2-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 70767140
N-[[5-[(3-fluoro-2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 70786952
N-[[5-[(2-ethylphenyl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]cyclopentanecarboxamide
CID 118787943
N-[[5-[(2-fluoro-5-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 70717656
N-[[5-[(5-methylthiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 70704905
N-[[5-[(3-methyl-1-propylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 72926554
N-[[5-[(5-methyl-1-propylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 72895149
N-[[5-[(4-ethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 72842327
N-[[5-[(2R)-2,3-dihydroxypropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 96577631
N-[[5-[(1-propan-2-ylpyrazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]cyclobutanecarboxamide
CID 70712096
N-[[5-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]methyl]cyclobutanecarboxamide
CID 118763926
3-[[5-[(2-cyanophenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]-1,1-dimethylurea
CID 70747330

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid?
The IUPAC name of 2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid (CID 72894124) is 2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1CCCn2nc(CNC(=O)C3CCC3)cc2C1.
What is the InChIKey of 2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid?
The InChIKey is MHIJEABWJYXJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c26-20(15-6-3-7-15)22-12-17-11-18-14-24(9-4-10-25(18)23-17)13-16-5-1-2-8-19(16)21(27)28/h1-2,5,8,11,15H,3-4,6-7,9-10,12-14H2,(H,22,26)(H,27,28).
What are the key properties of 2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid?
2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid has a molecular weight of 382.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(cyclobutanecarbonylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methyl]benzoic acid is sourced from PubChem (CID 72894124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).