(5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

C16H25N5O2 — CID 97004096

IUPAC(5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCc1cc(C)n(CCN2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1
InChIInChI=1S/C16H25N5O2/c1-11(2)21-14(22)16(17-15(21)23)5-6-19(10-16)7-8-20-13(4)9-12(3)18-20/h9,11H,5-8,10H2,1-4H3,(H,17,23)/t16-/m0/s1
InChIKeyUTAWKGRNENGKHI-INIZCTEOSA-N
MW319.41 g/mol
LogP0.90
Rot. Bonds4

About (5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione

(5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (PubChem CID 97004096) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is (5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.

Molecular Properties

Compound Name(5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
PubChem CID97004096
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name(5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
SMILESCc1cc(C)n(CCN2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1
InChIInChI=1S/C16H25N5O2/c1-11(2)21-14(22)16(17-15(21)23)5-6-19(10-16)7-8-20-13(4)9-12(3)18-20/h9,11H,5-8,10H2,1-4H3,(H,17,23)/t16-/m0/s1
InChIKeyUTAWKGRNENGKHI-INIZCTEOSA-N
XLogP0.90
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 130971030
(5S)-3-propan-2-yl-7-(2-pyridin-2-ylethyl)-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017686
(5S)-7-[(5-methyl-1,3-oxazol-2-yl)methyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97008299
(5S)-3-propan-2-yl-7-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97019004
2-[(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)methyl]benzonitrile
CID 71928181
5-[1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperidin-3-yl]-3,5-dimethylimidazolidine-2,4-dione
CID 71927218
(5S)-3-propan-2-yl-7-[(1S)-1-pyridin-4-ylethyl]-1,3,7-triazaspiro[4.4]nonane-2,4-dione
CID 97017610
3,5-dimethyl-1-(3-methylbutyl)pyrazole
CID 59748002
2-(2,4-dioxo-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonan-7-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 71872400
3,8-di(propan-2-yl)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 166023004
2-[8-(2-hydroxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
CID 82148136
1-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 90508768

Frequently Asked Questions

What is the IUPAC name of (5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The IUPAC name of (5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione (CID 97004096) is (5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione.
What is the SMILES notation for (5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The canonical SMILES for (5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is Cc1cc(C)n(CCN2CC[C@@]3(C2)NC(=O)N(C(C)C)C3=O)n1.
What is the InChIKey of (5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
The InChIKey is UTAWKGRNENGKHI-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-11(2)21-14(22)16(17-15(21)23)5-6-19(10-16)7-8-20-13(4)9-12(3)18-20/h9,11H,5-8,10H2,1-4H3,(H,17,23)/t16-/m0/s1.
What are the key properties of (5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione?
(5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione has a molecular weight of 319.41 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3-propan-2-yl-1,3,7-triazaspiro[4.4]nonane-2,4-dione is sourced from PubChem (CID 97004096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).