N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide

C21H29N9O2 — CID 146069779

IUPACN-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NCc1nnn2c1COC1(CCN(Cc3cnn(C)c3C)C1)C2
InChIInChI=1S/C21H29N9O2/c1-4-29-18(5-7-23-29)20(31)22-10-17-19-12-32-21(14-30(19)26-25-17)6-8-28(13-21)11-16-9-24-27(3)15(16)2/h5,7,9H,4,6,8,10-14H2,1-3H3,(H,22,31)
InChIKeyXYPCVHSFLBGDQJ-UHFFFAOYSA-N
MW439.52 g/mol
LogP0.64
Rot. Bonds6

About N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide

N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 146069779) has the molecular formula C21H29N9O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide
PubChem CID146069779
Molecular FormulaC21H29N9O2
Molecular Weight439.52 g/mol
Exact Mass439.24
IUPAC NameN-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NCc1nnn2c1COC1(CCN(Cc3cnn(C)c3C)C1)C2
InChIInChI=1S/C21H29N9O2/c1-4-29-18(5-7-23-29)20(31)22-10-17-19-12-32-21(14-30(19)26-25-17)6-8-28(13-21)11-16-9-24-27(3)15(16)2/h5,7,9H,4,6,8,10-14H2,1-3H3,(H,22,31)
InChIKeyXYPCVHSFLBGDQJ-UHFFFAOYSA-N
XLogP0.64
TPSA107.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide (CID 146069779) is N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NCc1nnn2c1COC1(CCN(Cc3cnn(C)c3C)C1)C2.
What is the InChIKey of N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is XYPCVHSFLBGDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O2/c1-4-29-18(5-7-23-29)20(31)22-10-17-19-12-32-21(14-30(19)26-25-17)6-8-28(13-21)11-16-9-24-27(3)15(16)2/h5,7,9H,4,6,8,10-14H2,1-3H3,(H,22,31).
What are the key properties of N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide?
N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 439.52 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 146069779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).