8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C16H20ClN5O3 — CID 166224647

IUPAC8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC2(CC1)NC(=O)N(C)C2=O
InChIInChI=1S/C16H20ClN5O3/c1-10-11(13(17)21(3)19-10)4-5-12(23)22-8-6-16(7-9-22)14(24)20(2)15(25)18-16/h4-5H,6-9H2,1-3H3,(H,18,25)/b5-4+
InChIKeyLHHOZTNMWHPWNX-SNAWJCMRSA-N
MW365.82 g/mol
LogP0.94
Rot. Bonds2

About 8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 166224647) has the molecular formula C16H20ClN5O3 and a molecular weight of 365.82 g/mol. Its IUPAC name is 8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID166224647
Molecular FormulaC16H20ClN5O3
Molecular Weight365.82 g/mol
Exact Mass365.13
IUPAC Name8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC2(CC1)NC(=O)N(C)C2=O
InChIInChI=1S/C16H20ClN5O3/c1-10-11(13(17)21(3)19-10)4-5-12(23)22-8-6-16(7-9-22)14(24)20(2)15(25)18-16/h4-5H,6-9H2,1-3H3,(H,18,25)/b5-4+
InChIKeyLHHOZTNMWHPWNX-SNAWJCMRSA-N
XLogP0.94
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 166224647) is 8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CCC2(CC1)NC(=O)N(C)C2=O.
What is the InChIKey of 8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is LHHOZTNMWHPWNX-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H20ClN5O3/c1-10-11(13(17)21(3)19-10)4-5-12(23)22-8-6-16(7-9-22)14(24)20(2)15(25)18-16/h4-5H,6-9H2,1-3H3,(H,18,25)/b5-4+.
What are the key properties of 8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 365.82 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 166224647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).