1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol

C22H27N5O — CID 91771597

IUPAC1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol
SMILESCCC(O)c1cc2n(n1)CCCN(Cc1nc(C)cc(-c3ccccc3)n1)C2
InChIInChI=1S/C22H27N5O/c1-3-21(28)20-13-18-14-26(10-7-11-27(18)25-20)15-22-23-16(2)12-19(24-22)17-8-5-4-6-9-17/h4-6,8-9,12-13,21,28H,3,7,10-11,14-15H2,1-2H3
InChIKeyPDSADDVYWVMRCE-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.50
Rot. Bonds5

About 1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol

1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol (PubChem CID 91771597) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol.

Molecular Properties

Compound Name1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol
PubChem CID91771597
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol
SMILESCCC(O)c1cc2n(n1)CCCN(Cc1nc(C)cc(-c3ccccc3)n1)C2
InChIInChI=1S/C22H27N5O/c1-3-21(28)20-13-18-14-26(10-7-11-27(18)25-20)15-22-23-16(2)12-19(24-22)17-8-5-4-6-9-17/h4-6,8-9,12-13,21,28H,3,7,10-11,14-15H2,1-2H3
InChIKeyPDSADDVYWVMRCE-UHFFFAOYSA-N
XLogP3.50
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[5-[[2-(methylamino)-3-pyridinyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol
CID 99973905
(S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
CID 99994599
(4S)-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]azepan-4-amine
CID 124846046
(4R)-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]azepan-4-amine
CID 124846047
3-[2-[2-[(1S)-1-hydroxypropyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethyl]-1,3-benzoxazol-2-one
CID 99970845
(1R)-1-[5-[(1-benzylimidazol-2-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-ol
CID 99974613
(3R)-1-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]pyrrolidin-3-amine
CID 124753267
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 90652212
1-[2-(1-hydroxypropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-pyridin-2-ylsulfanylethanone
CID 90649979
1-[5-[(2-phenyl-1,3-oxazol-4-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 90652099
(1S)-1-[5-[2-(6-methyl-2-pyridinyl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol
CID 99975863
1-[5-[[4-(furan-2-yl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 90648291

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol?
The IUPAC name of 1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol (CID 91771597) is 1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol.
What is the SMILES notation for 1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol?
The canonical SMILES for 1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol is CCC(O)c1cc2n(n1)CCCN(Cc1nc(C)cc(-c3ccccc3)n1)C2.
What is the InChIKey of 1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol?
The InChIKey is PDSADDVYWVMRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-3-21(28)20-13-18-14-26(10-7-11-27(18)25-20)15-22-23-16(2)12-19(24-22)17-8-5-4-6-9-17/h4-6,8-9,12-13,21,28H,3,7,10-11,14-15H2,1-2H3.
What are the key properties of 1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol?
1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol has a molecular weight of 377.49 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propan-1-ol is sourced from PubChem (CID 91771597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).