1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid

C19H21N3O3 — CID 120629616

IUPAC1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cccc(CNC(=O)C3CC34CCCC4)c2)n1
InChIInChI=1S/C19H21N3O3/c23-17(15-11-19(15)7-1-2-8-19)20-12-13-4-3-5-14(10-13)22-9-6-16(21-22)18(24)25/h3-6,9-10,15H,1-2,7-8,11-12H2,(H,20,23)(H,24,25)
InChIKeyYEUWVWFPAZJLOY-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.77
Rot. Bonds5

About 1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid

1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid (PubChem CID 120629616) has the molecular formula C19H21N3O3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
PubChem CID120629616
Molecular FormulaC19H21N3O3
Molecular Weight339.39 g/mol
Exact Mass339.16
IUPAC Name1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
SMILESO=C(O)c1ccn(-c2cccc(CNC(=O)C3CC34CCCC4)c2)n1
InChIInChI=1S/C19H21N3O3/c23-17(15-11-19(15)7-1-2-8-19)20-12-13-4-3-5-14(10-13)22-9-6-16(21-22)18(24)25/h3-6,9-10,15H,1-2,7-8,11-12H2,(H,20,23)(H,24,25)
InChIKeyYEUWVWFPAZJLOY-UHFFFAOYSA-N
XLogP2.77
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(oxane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629410
1-[3-[[(1-propanoylpiperidine-2-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629457
1-[3-[[(2-cyclopentyloxyacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629445
1-[3-[[(1-butanoylpiperidine-3-carbonyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629660
1-[3-[[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629644
1-[3-[[[2-(3-methylthiophen-2-yl)cyclopropanecarbonyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629244
1-[3-[(3-ethylpentanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629691
1-[3-[[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120630002
1-[3-[[(2-tert-butylsulfonylacetyl)amino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629364
1-[3-[(4-methoxybutanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629976
1-[3-[(3-butylsulfanylpropanoylamino)methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629957
1-[3-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]methyl]phenyl]pyrazole-3-carboxylic acid
CID 120629562

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid (CID 120629616) is 1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid is O=C(O)c1ccn(-c2cccc(CNC(=O)C3CC34CCCC4)c2)n1.
What is the InChIKey of 1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
The InChIKey is YEUWVWFPAZJLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c23-17(15-11-19(15)7-1-2-8-19)20-12-13-4-3-5-14(10-13)22-9-6-16(21-22)18(24)25/h3-6,9-10,15H,1-2,7-8,11-12H2,(H,20,23)(H,24,25).
What are the key properties of 1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid?
1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(spiro[2.4]heptane-2-carbonylamino)methyl]phenyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 120629616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).