(4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

C19H19N5O2 — CID 124819469

IUPAC(4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCc1ccc(C(=O)N2Cc3ccnn3C[C@@H](Oc3ncccn3)C2)cc1
InChIInChI=1S/C19H19N5O2/c1-14-3-5-15(6-4-14)18(25)23-11-16-7-10-22-24(16)13-17(12-23)26-19-20-8-2-9-21-19/h2-10,17H,11-13H2,1H3/t17-/m0/s1
InChIKeyFSHQPCLPYAOHGP-KRWDZBQOSA-N
MW349.39 g/mol
LogP2.09
Rot. Bonds3

About (4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

(4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 124819469) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is (4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID124819469
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Name(4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCc1ccc(C(=O)N2Cc3ccnn3C[C@@H](Oc3ncccn3)C2)cc1
InChIInChI=1S/C19H19N5O2/c1-14-3-5-15(6-4-14)18(25)23-11-16-7-10-22-24(16)13-17(12-23)26-19-20-8-2-9-21-19/h2-10,17H,11-13H2,1H3/t17-/m0/s1
InChIKeyFSHQPCLPYAOHGP-KRWDZBQOSA-N
XLogP2.09
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxyphenyl)-[(4R)-4-pyrimidin-2-yloxy-1,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methanone
CID 124819094
(4-methylphenyl)-(3-pyridin-2-yloxyazetidin-1-yl)methanone
CID 122247097
[(7R)-7-methoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-methyl-1,3-oxazol-5-yl)methanone
CID 124810978
methyl 4-(3-pyrimidin-2-yloxypiperidine-1-carbonyl)benzoate
CID 122160936
6-[[(7S)-5-(furan-3-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]pyridine-3-carbonitrile
CID 124787249
(7-methoxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl)-quinolin-2-ylmethanone
CID 131638697
[3-(5-fluoropyrimidin-2-yl)oxypiperidin-1-yl]-(4-methylphenyl)methanone
CID 122258311
[3-(2-tert-butylphenoxy)azetidin-1-yl]-(4-methylphenyl)methanone
CID 126490501
(4-propan-2-yloxyphenyl)-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558657
pyridin-4-yl-(4-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 90558789
[4-(4-methylphenyl)phenyl]-(3-quinolin-8-yloxypyrrolidin-1-yl)methanone
CID 121157244
[(7S)-7-[(dimethylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(4-ethylphenyl)methanone
CID 124813877

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of (4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 124819469) is (4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is Cc1ccc(C(=O)N2Cc3ccnn3C[C@@H](Oc3ncccn3)C2)cc1.
What is the InChIKey of (4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is FSHQPCLPYAOHGP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N5O2/c1-14-3-5-15(6-4-14)18(25)23-11-16-7-10-22-24(16)13-17(12-23)26-19-20-8-2-9-21-19/h2-10,17H,11-13H2,1H3/t17-/m0/s1.
What are the key properties of (4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
(4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 349.39 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[(7S)-7-pyrimidin-2-yloxy-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 124819469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).