1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one

C23H29FN4O3 — CID 175990578

IUPAC1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC2CO)C1
InChIInChI=1S/C23H29FN4O3/c1-22(2,3)21(31)27-14-23(15-27)13-26(11-18(23)12-29)20(30)17-8-25-28(10-17)9-16-4-6-19(24)7-5-16/h4-8,10,18,29H,9,11-15H2,1-3H3
InChIKeyGDDAKQYEIGEAOS-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.01
Rot. Bonds4

About 1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one

1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 175990578) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is 1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one
PubChem CID175990578
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC2CO)C1
InChIInChI=1S/C23H29FN4O3/c1-22(2,3)21(31)27-14-23(15-27)13-26(11-18(23)12-29)20(30)17-8-25-28(10-17)9-16-4-6-19(24)7-5-16/h4-8,10,18,29H,9,11-15H2,1-3H3
InChIKeyGDDAKQYEIGEAOS-UHFFFAOYSA-N
XLogP2.01
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one (CID 175990578) is 1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC2(CN(C(=O)c3cnn(Cc4ccc(F)cc4)c3)CC2CO)C1.
What is the InChIKey of 1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is GDDAKQYEIGEAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-22(2,3)21(31)27-14-23(15-27)13-26(11-18(23)12-29)20(30)17-8-25-28(10-17)9-16-4-6-19(24)7-5-16/h4-8,10,18,29H,9,11-15H2,1-3H3.
What are the key properties of 1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one?
1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 428.51 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[1-[(4-fluorophenyl)methyl]pyrazole-4-carbonyl]-5-(hydroxymethyl)-2,7-diazaspiro[3.4]octan-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 175990578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).