(4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

C19H21ClN4O3 — CID 97210863

IUPAC(4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)C2(CCN(Cc3cn[nH]c3-c3ccc(Cl)cc3)CC2)N1
InChIInChI=1S/C19H21ClN4O3/c20-14-3-1-12(2-4-14)17-13(10-21-23-17)11-24-7-5-19(6-8-24)15(18(26)27)9-16(25)22-19/h1-4,10,15H,5-9,11H2,(H,21,23)(H,22,25)(H,26,27)/t15-/m1/s1
InChIKeyAGKSQMAMGPNLHN-OAHLLOKOSA-N
MW388.86 g/mol
LogP2.29
Rot. Bonds4

About (4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

(4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (PubChem CID 97210863) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is (4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
PubChem CID97210863
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name(4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
SMILESO=C1C[C@H](C(=O)O)C2(CCN(Cc3cn[nH]c3-c3ccc(Cl)cc3)CC2)N1
InChIInChI=1S/C19H21ClN4O3/c20-14-3-1-12(2-4-14)17-13(10-21-23-17)11-24-7-5-19(6-8-24)15(18(26)27)9-16(25)22-19/h1-4,10,15H,5-9,11H2,(H,21,23)(H,22,25)(H,26,27)/t15-/m1/s1
InChIKeyAGKSQMAMGPNLHN-OAHLLOKOSA-N
XLogP2.29
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of (4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid (CID 97210863) is (4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for (4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for (4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is O=C1C[C@H](C(=O)O)C2(CCN(Cc3cn[nH]c3-c3ccc(Cl)cc3)CC2)N1.
What is the InChIKey of (4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is AGKSQMAMGPNLHN-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c20-14-3-1-12(2-4-14)17-13(10-21-23-17)11-24-7-5-19(6-8-24)15(18(26)27)9-16(25)22-19/h1-4,10,15H,5-9,11H2,(H,21,23)(H,22,25)(H,26,27)/t15-/m1/s1.
What are the key properties of (4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid?
(4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 388.86 g/mol, XLogP of 2.29, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8-[[5-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 97210863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).