[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate

C19H20N5O3+ — CID 74020669

IUPAC[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate
SMILESCC1=NN(c2ccccc2)C(=O)C1=NOC(=O)C[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C19H20N5O3/c1-14-18(19(26)24(20-14)16-7-5-4-6-8-16)21-27-17(25)13-23-11-9-15(10-12-23)22(2)3/h4-12H,13H2,1-3H3/q+1
InChIKeyAOQPNTNBKMLYPQ-UHFFFAOYSA-N
MW366.40 g/mol
LogP1.36
Rot. Bonds5

About [(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate

[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate (PubChem CID 74020669) has the molecular formula C19H20N5O3+ and a molecular weight of 366.40 g/mol. Its IUPAC name is [(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate.

Molecular Properties

Compound Name[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate
PubChem CID74020669
Molecular FormulaC19H20N5O3+
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate
SMILESCC1=NN(c2ccccc2)C(=O)C1=NOC(=O)C[n+]1ccc(N(C)C)cc1
InChIInChI=1S/C19H20N5O3/c1-14-18(19(26)24(20-14)16-7-5-4-6-8-16)21-27-17(25)13-23-11-9-15(10-12-23)22(2)3/h4-12H,13H2,1-3H3/q+1
InChIKeyAOQPNTNBKMLYPQ-UHFFFAOYSA-N
XLogP1.36
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate?
The IUPAC name of [(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate (CID 74020669) is [(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate.
What is the SMILES notation for [(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate?
The canonical SMILES for [(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate is CC1=NN(c2ccccc2)C(=O)C1=NOC(=O)C[n+]1ccc(N(C)C)cc1.
What is the InChIKey of [(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate?
The InChIKey is AOQPNTNBKMLYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N5O3/c1-14-18(19(26)24(20-14)16-7-5-4-6-8-16)21-27-17(25)13-23-11-9-15(10-12-23)22(2)3/h4-12H,13H2,1-3H3/q+1.
What are the key properties of [(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate?
[(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate has a molecular weight of 366.40 g/mol, XLogP of 1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)amino] 2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetate is sourced from PubChem (CID 74020669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).