2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

C18H28N4O3 — CID 72916536

IUPAC2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESCCn1cc(CN2CCC3(CCC(=O)N(C(C)C(=O)O)C3)CC2)cn1
InChIInChI=1S/C18H28N4O3/c1-3-21-12-15(10-19-21)11-20-8-6-18(7-9-20)5-4-16(23)22(13-18)14(2)17(24)25/h10,12,14H,3-9,11,13H2,1-2H3,(H,24,25)
InChIKeyVIJNRSANIANWSS-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.58
Rot. Bonds5

About 2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid

2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (PubChem CID 72916536) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.

Molecular Properties

Compound Name2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
PubChem CID72916536
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid
SMILESCCn1cc(CN2CCC3(CCC(=O)N(C(C)C(=O)O)C3)CC2)cn1
InChIInChI=1S/C18H28N4O3/c1-3-21-12-15(10-19-21)11-20-8-6-18(7-9-20)5-4-16(23)22(13-18)14(2)17(24)25/h10,12,14H,3-9,11,13H2,1-2H3,(H,24,25)
InChIKeyVIJNRSANIANWSS-UHFFFAOYSA-N
XLogP1.58
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70779868
2-cyclopentyl-9-[(4-methyl-1H-pyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72892219
2-(2-hydroxypropyl)-9-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72894886
2-(cyclopropylmethyl)-9-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72913360
2-(3-hydroxypropyl)-9-[(4-methyl-1H-pyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72921836
2-(2-hydroxypropyl)-9-[(4-methyl-1H-pyrazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72936390
2-cyclopropyl-9-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72900959
2-allyl-9-[2-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72921969
8-[(1-Ethyl-1H-pyrazol-4-YL)methyl]-2-methyl-3-(morpholine-4-carbonyl)-2,8-diazaspiro[4.5]decane
CID 124075213
2-(2-methoxyethyl)-9-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72905510
9-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72932265
1-Methyl-8-[(1-methylpyrazol-4-yl)methyl]-1,8-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 155846395

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The IUPAC name of 2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid (CID 72916536) is 2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid.
What is the SMILES notation for 2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The canonical SMILES for 2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is CCn1cc(CN2CCC3(CCC(=O)N(C(C)C(=O)O)C3)CC2)cn1.
What is the InChIKey of 2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
The InChIKey is VIJNRSANIANWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-3-21-12-15(10-19-21)11-20-8-6-18(7-9-20)5-4-16(23)22(13-18)14(2)17(24)25/h10,12,14H,3-9,11,13H2,1-2H3,(H,24,25).
What are the key properties of 2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid?
2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid has a molecular weight of 348.45 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(1-ethylpyrazol-4-yl)methyl]-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]propanoic acid is sourced from PubChem (CID 72916536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).