5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide

C21H23ClFN5O3 — CID 43004882

IUPAC5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C21H23ClFN5O3/c1-13-16(17(22)28(26-13)15-7-5-14(23)6-8-15)18(29)24-11-4-12-27-19(30)21(25-20(27)31)9-2-3-10-21/h5-8H,2-4,9-12H2,1H3,(H,24,29)(H,25,31)
InChIKeyCWGICQSOPOGTER-UHFFFAOYSA-N
MW447.90 g/mol
LogP2.96
Rot. Bonds6

About 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide

5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide (PubChem CID 43004882) has the molecular formula C21H23ClFN5O3 and a molecular weight of 447.90 g/mol. Its IUPAC name is 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
PubChem CID43004882
Molecular FormulaC21H23ClFN5O3
Molecular Weight447.90 g/mol
Exact Mass447.15
IUPAC Name5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O
InChIInChI=1S/C21H23ClFN5O3/c1-13-16(17(22)28(26-13)15-7-5-14(23)6-8-15)18(29)24-11-4-12-27-19(30)21(25-20(27)31)9-2-3-10-21/h5-8H,2-4,9-12H2,1H3,(H,24,29)(H,25,31)
InChIKeyCWGICQSOPOGTER-UHFFFAOYSA-N
XLogP2.96
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide (CID 43004882) is 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)NCCCN1C(=O)NC2(CCCC2)C1=O.
What is the InChIKey of 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
The InChIKey is CWGICQSOPOGTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN5O3/c1-13-16(17(22)28(26-13)15-7-5-14(23)6-8-15)18(29)24-11-4-12-27-19(30)21(25-20(27)31)9-2-3-10-21/h5-8H,2-4,9-12H2,1H3,(H,24,29)(H,25,31).
What are the key properties of 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide?
5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide has a molecular weight of 447.90 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propyl]-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 43004882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).