3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

C17H17N5O3 — CID 135723932

IUPAC3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C)c1CCC(=O)O
InChIInChI=1S/C17H17N5O3/c1-9-12(3-4-15(23)24)10(2)20-14(9)5-13-16(21-22-17(13)25)11-6-18-8-19-7-11/h5-8,20H,3-4H2,1-2H3,(H,22,25)(H,23,24)/b13-5+
InChIKeyAOIZPINVEKCUDS-WLRTZDKTSA-N
MW339.36 g/mol
LogP1.36
Rot. Bonds5

About 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid

3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (PubChem CID 135723932) has the molecular formula C17H17N5O3 and a molecular weight of 339.36 g/mol. Its IUPAC name is 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
PubChem CID135723932
Molecular FormulaC17H17N5O3
Molecular Weight339.36 g/mol
Exact Mass339.13
IUPAC Name3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
SMILESCc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C)c1CCC(=O)O
InChIInChI=1S/C17H17N5O3/c1-9-12(3-4-15(23)24)10(2)20-14(9)5-13-16(21-22-17(13)25)11-6-18-8-19-7-11/h5-8,20H,3-4H2,1-2H3,(H,22,25)(H,23,24)/b13-5+
InChIKeyAOIZPINVEKCUDS-WLRTZDKTSA-N
XLogP1.36
TPSA120.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

methyl 3-[4-methyl-5-[(2-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-ylidene)methyl]-1H-pyrrol-3-yl]propanoate
CID 69627419
(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
CID 135723928
(4E)-4-[[4-(diethylaminomethyl)-5-methyl-3-propan-2-yl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
CID 135723935
(4E)-4-[[4-[1-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
CID 135723937
(4E)-4-[[3-cyclopropyl-5-methyl-4-(2-pyrrolidin-1-ylethyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
CID 135723947
(4E)-4-[[4-[2-(diethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-4-yl-1H-pyrazol-5-one
CID 135723949
(4E)-4-[[3-cyclopropyl-5-methyl-4-(4-pyrrolidin-1-ylbutyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
CID 135723958
3-[2,4-dimethyl-5-[(E)-[5-oxo-3-(1,2,4-triazin-3-yl)-1H-pyrazol-4-ylidene]methyl]-1H-pyrrol-3-yl]propanoic acid
CID 135723969
(4E)-4-[[4-[2-(ethylamino)ethyl]-3,5-dimethyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
CID 135724009
(4E)-4-[[4-[4-(cyclobutylamino)butyl]-3-cyclopropyl-5-methyl-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
CID 135724020
(4E)-4-[[5-methyl-3-propan-2-yl-4-(3-pyrrolidin-1-ylpropyl)-1H-pyrrol-2-yl]methylidene]-3-pyrimidin-5-yl-1H-pyrazol-5-one
CID 135724038
3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-4-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid
CID 135724042

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid (CID 135723932) is 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is Cc1[nH]c(/C=C2/C(=O)NN=C2c2cncnc2)c(C)c1CCC(=O)O.
What is the InChIKey of 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
The InChIKey is AOIZPINVEKCUDS-WLRTZDKTSA-N. The full InChI is InChI=1S/C17H17N5O3/c1-9-12(3-4-15(23)24)10(2)20-14(9)5-13-16(21-22-17(13)25)11-6-18-8-19-7-11/h5-8,20H,3-4H2,1-2H3,(H,22,25)(H,23,24)/b13-5+.
What are the key properties of 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid?
3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid has a molecular weight of 339.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-dimethyl-5-[(E)-(5-oxo-3-pyrimidin-5-yl-1H-pyrazol-4-ylidene)methyl]-1H-pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 135723932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).