(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone

C21H29N5O2 — CID 56744449

IUPAC(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
SMILESCOc1cccc(-c2[nH]ncc2C(=O)N2CCN(C)C3(CCN(C)CC3)C2)c1
InChIInChI=1S/C21H29N5O2/c1-24-9-7-21(8-10-24)15-26(12-11-25(21)2)20(27)18-14-22-23-19(18)16-5-4-6-17(13-16)28-3/h4-6,13-14H,7-12,15H2,1-3H3,(H,22,23)
InChIKeyHVGHXSMZUGKVFN-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.94
Rot. Bonds3

About (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone

(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone (PubChem CID 56744449) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
PubChem CID56744449
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
SMILESCOc1cccc(-c2[nH]ncc2C(=O)N2CCN(C)C3(CCN(C)CC3)C2)c1
InChIInChI=1S/C21H29N5O2/c1-24-9-7-21(8-10-24)15-26(12-11-25(21)2)20(27)18-14-22-23-19(18)16-5-4-6-17(13-16)28-3/h4-6,13-14H,7-12,15H2,1-3H3,(H,22,23)
InChIKeyHVGHXSMZUGKVFN-UHFFFAOYSA-N
XLogP1.94
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(4-aminopiperidin-1-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 139023916
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CID 70780400
4-[5-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperazine-2-carboxylic acid
CID 56877528
[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 56872933
(4-methylpiperazin-1-yl)-(5-phenyl-1H-pyrazol-4-yl)methanone
CID 60712084
[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone
CID 74236610
[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-[(2S)-2-(2-phenylethyl)morpholin-4-yl]methanone
CID 95401254
(2,4-difluoro-3-methoxyphenyl)-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)methanone
CID 56758942
2-[5-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-5-methyl-2,5,7-triazaspiro[3.4]octan-6-one
CID 154565308
[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 97145858
[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methanone
CID 97145859
4-[5-[3-(difluoromethoxy)phenyl]-1H-pyrazole-4-carbonyl]piperazin-2-one
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Frequently Asked Questions

What is the IUPAC name of (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone (CID 56744449) is (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone is COc1cccc(-c2[nH]ncc2C(=O)N2CCN(C)C3(CCN(C)CC3)C2)c1.
What is the InChIKey of (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone?
The InChIKey is HVGHXSMZUGKVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-24-9-7-21(8-10-24)15-26(12-11-25(21)2)20(27)18-14-22-23-19(18)16-5-4-6-17(13-16)28-3/h4-6,13-14H,7-12,15H2,1-3H3,(H,22,23).
What are the key properties of (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone?
(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone has a molecular weight of 383.50 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)-[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 56744449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).