(1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone

C21H21N7O2 — CID 118472455

IUPAC(1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3cc(-c4ccccc4)nn3C)CCO2)n2ncnc2n1
InChIInChI=1S/C21H21N7O2/c1-14-10-17(28-21(24-14)22-13-23-28)19-12-27(8-9-30-19)20(29)18-11-16(25-26(18)2)15-6-4-3-5-7-15/h3-7,10-11,13,19H,8-9,12H2,1-2H3/t19-/m0/s1
InChIKeyXNWOKSVRSYPVIF-IBGZPJMESA-N
MW403.45 g/mol
LogP2.05
Rot. Bonds3

About (1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone

(1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone (PubChem CID 118472455) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is (1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name(1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
PubChem CID118472455
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name(1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone
SMILESCc1cc([C@@H]2CN(C(=O)c3cc(-c4ccccc4)nn3C)CCO2)n2ncnc2n1
InChIInChI=1S/C21H21N7O2/c1-14-10-17(28-21(24-14)22-13-23-28)19-12-27(8-9-30-19)20(29)18-11-16(25-26(18)2)15-6-4-3-5-7-15/h3-7,10-11,13,19H,8-9,12H2,1-2H3/t19-/m0/s1
InChIKeyXNWOKSVRSYPVIF-IBGZPJMESA-N
XLogP2.05
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The IUPAC name of (1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone (CID 118472455) is (1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone.
What is the SMILES notation for (1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The canonical SMILES for (1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone is Cc1cc([C@@H]2CN(C(=O)c3cc(-c4ccccc4)nn3C)CCO2)n2ncnc2n1.
What is the InChIKey of (1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
The InChIKey is XNWOKSVRSYPVIF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N7O2/c1-14-10-17(28-21(24-14)22-13-23-28)19-12-27(8-9-30-19)20(29)18-11-16(25-26(18)2)15-6-4-3-5-7-15/h3-7,10-11,13,19H,8-9,12H2,1-2H3/t19-/m0/s1.
What are the key properties of (1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone?
(1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone has a molecular weight of 403.45 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3-phenylpyrazol-5-yl)-[(2S)-2-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)morpholin-4-yl]methanone is sourced from PubChem (CID 118472455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).