1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide

C21H25FN5O3+ — CID 58059642

IUPAC1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)c2cn(-c3ccc(F)cn3)nc2C(O)C(C)C)c[n+]1O
InChIInChI=1S/C21H24FN5O3/c1-12(2)20(28)19-17(11-26(25-19)18-8-7-16(22)9-23-18)21(29)24-14(4)15-6-5-13(3)27(30)10-15/h5-12,14,20,28H,1-4H3,(H-,24,29,30)/p+1/t14-,20?/m1/s1
InChIKeyOBTAWIBXPUTFQK-QMRFKDRMSA-O
MW414.46 g/mol
LogP2.42
Rot. Bonds6

About 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide

1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 58059642) has the molecular formula C21H25FN5O3+ and a molecular weight of 414.46 g/mol. Its IUPAC name is 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide
PubChem CID58059642
Molecular FormulaC21H25FN5O3+
Molecular Weight414.46 g/mol
Exact Mass414.19
IUPAC Name1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1ccc([C@@H](C)NC(=O)c2cn(-c3ccc(F)cn3)nc2C(O)C(C)C)c[n+]1O
InChIInChI=1S/C21H24FN5O3/c1-12(2)20(28)19-17(11-26(25-19)18-8-7-16(22)9-23-18)21(29)24-14(4)15-6-5-13(3)27(30)10-15/h5-12,14,20,28H,1-4H3,(H-,24,29,30)/p+1/t14-,20?/m1/s1
InChIKeyOBTAWIBXPUTFQK-QMRFKDRMSA-O
XLogP2.42
TPSA104.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide (CID 58059642) is 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide is Cc1ccc([C@@H](C)NC(=O)c2cn(-c3ccc(F)cn3)nc2C(O)C(C)C)c[n+]1O.
What is the InChIKey of 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is OBTAWIBXPUTFQK-QMRFKDRMSA-O. The full InChI is InChI=1S/C21H24FN5O3/c1-12(2)20(28)19-17(11-26(25-19)18-8-7-16(22)9-23-18)21(29)24-14(4)15-6-5-13(3)27(30)10-15/h5-12,14,20,28H,1-4H3,(H-,24,29,30)/p+1/t14-,20?/m1/s1.
What are the key properties of 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide?
1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 414.46 g/mol, XLogP of 2.42, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-pyridinyl)-3-(1-hydroxy-2-methylpropyl)-N-[(1R)-1-(1-hydroxy-6-methylpyridin-1-ium-3-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 58059642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).