2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one

C20H29N7O2 — CID 167933331

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
SMILESCc1nc(C(=O)N2CCCC3(CCN(C(=O)C(C)c4c(C)n[nH]c4C)C3)C2)n[nH]1
InChIInChI=1S/C20H29N7O2/c1-12(16-13(2)22-23-14(16)3)18(28)27-9-7-20(11-27)6-5-8-26(10-20)19(29)17-21-15(4)24-25-17/h12H,5-11H2,1-4H3,(H,22,23)(H,21,24,25)
InChIKeyNKXNVTZLKZBNOC-UHFFFAOYSA-N
MW399.50 g/mol
LogP1.71
Rot. Bonds3

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one

2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one (PubChem CID 167933331) has the molecular formula C20H29N7O2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
PubChem CID167933331
Molecular FormulaC20H29N7O2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one
SMILESCc1nc(C(=O)N2CCCC3(CCN(C(=O)C(C)c4c(C)n[nH]c4C)C3)C2)n[nH]1
InChIInChI=1S/C20H29N7O2/c1-12(16-13(2)22-23-14(16)3)18(28)27-9-7-20(11-27)6-5-8-26(10-20)19(29)17-21-15(4)24-25-17/h12H,5-11H2,1-4H3,(H,22,23)(H,21,24,25)
InChIKeyNKXNVTZLKZBNOC-UHFFFAOYSA-N
XLogP1.71
TPSA110.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one with MolForge

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Related Compounds

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3-methyl-1-(5-methyl-1H-1,2,4-triazole-3-carbonyl)pyrrolidine-3-carboxamide
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CID 154754283
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(2-methyl-2,7-diazaspiro[4.5]decan-7-yl)-(5-methyl-1H-pyrazol-3-yl)methanone
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CID 95229385
(4,5-dimethyl-1H-pyrazol-3-yl)-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)methanone
CID 128500529
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-(3-ethyl-3-phenylazetidin-1-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one (CID 167933331) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one is Cc1nc(C(=O)N2CCCC3(CCN(C(=O)C(C)c4c(C)n[nH]c4C)C3)C2)n[nH]1.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
The InChIKey is NKXNVTZLKZBNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2/c1-12(16-13(2)22-23-14(16)3)18(28)27-9-7-20(11-27)6-5-8-26(10-20)19(29)17-21-15(4)24-25-17/h12H,5-11H2,1-4H3,(H,22,23)(H,21,24,25).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one has a molecular weight of 399.50 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[9-(5-methyl-1H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[4.5]decan-2-yl]propan-1-one is sourced from PubChem (CID 167933331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).