4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid

C22H17N5O3 — CID 18724914

IUPAC4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCC(C#N)n1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2N)c2ccccc21
InChIInChI=1S/C22H17N5O3/c1-13(11-23)26-12-15(17-4-2-3-5-19(17)26)10-18-20(24)25-27(21(18)28)16-8-6-14(7-9-16)22(29)30/h2-10,12-13H,1H3,(H2,24,25)(H,29,30)/b18-10-
InChIKeyCCDAINJPCAXHSF-ZDLGFXPLSA-N
MW399.41 g/mol
LogP3.13
Rot. Bonds4

About 4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid

4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid (PubChem CID 18724914) has the molecular formula C22H17N5O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is 4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
PubChem CID18724914
Molecular FormulaC22H17N5O3
Molecular Weight399.41 g/mol
Exact Mass399.13
IUPAC Name4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid
SMILESCC(C#N)n1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2N)c2ccccc21
InChIInChI=1S/C22H17N5O3/c1-13(11-23)26-12-15(17-4-2-3-5-19(17)26)10-18-20(24)25-27(21(18)28)16-8-6-14(7-9-16)22(29)30/h2-10,12-13H,1H3,(H2,24,25)(H,29,30)/b18-10-
InChIKeyCCDAINJPCAXHSF-ZDLGFXPLSA-N
XLogP3.13
TPSA124.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[3-ethoxycarbonyl-4-[(E)-3-[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 91132197
4-[(4Z)-4-[[1-(4-methoxy-2-methyl-4-oxobutyl)indol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 71175181
4-[(5Z)-3-ethyl-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 59870408
4-[(5Z)-3-isocyano-5-[[1-(1-methoxy-1-oxopropan-2-yl)indol-3-yl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 18724926
(2R)-2-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]indol-1-yl]propanoic acid
CID 7341644
4-[(4Z)-4-[[1-(1-methoxy-1-oxopropan-2-yl)-2-phenylindol-3-yl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 18724931
ethyl 1-[[3-[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]indol-1-yl]methyl]piperidine-4-carboxylate
CID 4898008
N-[(5E)-4-oxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 1498862
2-[(5E)-2,4-dioxo-5-[(1-propan-2-ylindol-3-yl)methylidene]-1,3-thiazolidin-3-yl]acetic acid
CID 126148231
(4E)-5-methyl-4-[[1-[(4-methylpiperazine-1,4-diium-1-yl)methyl]indol-3-yl]methylidene]-2-phenylpyrazol-3-one
CID 7316320
1,2-bis(4-methylphenyl)-4-[(1-phenacylindol-3-yl)methylidene]pyrazolidine-3,5-dione
CID 162779322
4-[(4Z)-4-[(2-hydroxy-3-methoxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
CID 135446807

Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid (CID 18724914) is 4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid is CC(C#N)n1cc(/C=C2\C(=O)N(c3ccc(C(=O)O)cc3)N=C2N)c2ccccc21.
What is the InChIKey of 4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
The InChIKey is CCDAINJPCAXHSF-ZDLGFXPLSA-N. The full InChI is InChI=1S/C22H17N5O3/c1-13(11-23)26-12-15(17-4-2-3-5-19(17)26)10-18-20(24)25-27(21(18)28)16-8-6-14(7-9-16)22(29)30/h2-10,12-13H,1H3,(H2,24,25)(H,29,30)/b18-10-.
What are the key properties of 4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid?
4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid has a molecular weight of 399.41 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-3-amino-4-[[1-(1-cyanoethyl)indol-3-yl]methylidene]-5-oxopyrazol-1-yl]benzoic acid is sourced from PubChem (CID 18724914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).