N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide

C16H18ClFN4O2 — CID 99801692

IUPACN'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide
SMILESCC[C@@H](C)n1nc(NC(=O)C(=O)Nc2cc(Cl)ccc2F)cc1C
InChIInChI=1S/C16H18ClFN4O2/c1-4-9(2)22-10(3)7-14(21-22)20-16(24)15(23)19-13-8-11(17)5-6-12(13)18/h5-9H,4H2,1-3H3,(H,19,23)(H,20,21,24)/t9-/m1/s1
InChIKeyRNCFJZGZBDNWCW-SECBINFHSA-N
MW352.80 g/mol
LogP3.53
Rot. Bonds4

About N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide

N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide (PubChem CID 99801692) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide.

Molecular Properties

Compound NameN'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide
PubChem CID99801692
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC NameN'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide
SMILESCC[C@@H](C)n1nc(NC(=O)C(=O)Nc2cc(Cl)ccc2F)cc1C
InChIInChI=1S/C16H18ClFN4O2/c1-4-9(2)22-10(3)7-14(21-22)20-16(24)15(23)19-13-8-11(17)5-6-12(13)18/h5-9H,4H2,1-3H3,(H,19,23)(H,20,21,24)/t9-/m1/s1
InChIKeyRNCFJZGZBDNWCW-SECBINFHSA-N
XLogP3.53
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide?
The IUPAC name of N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide (CID 99801692) is N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide.
What is the SMILES notation for N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide?
The canonical SMILES for N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide is CC[C@@H](C)n1nc(NC(=O)C(=O)Nc2cc(Cl)ccc2F)cc1C.
What is the InChIKey of N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide?
The InChIKey is RNCFJZGZBDNWCW-SECBINFHSA-N. The full InChI is InChI=1S/C16H18ClFN4O2/c1-4-9(2)22-10(3)7-14(21-22)20-16(24)15(23)19-13-8-11(17)5-6-12(13)18/h5-9H,4H2,1-3H3,(H,19,23)(H,20,21,24)/t9-/m1/s1.
What are the key properties of N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide?
N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide has a molecular weight of 352.80 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[(2R)-butan-2-yl]-5-methylpyrazol-3-yl]-N-(5-chloro-2-fluorophenyl)oxamide is sourced from PubChem (CID 99801692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).