(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one

C12H13F4N5O5 — CID 1231868

IUPAC(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
SMILESCOc1nn([C@@H](C)C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13F4N5O5/c1-5(19-4-7(21(24)25)9(18-19)26-2)10(22)20-12(23,11(15)16)3-6(17-20)8(13)14/h4-5,8,11,23H,3H2,1-2H3/t5-,12+/m0/s1
InChIKeyMQSXNVTUFYFYEL-IXIIUGLYSA-N
MW383.26 g/mol
LogP1.17
Rot. Bonds6

About (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one

(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one (PubChem CID 1231868) has the molecular formula C12H13F4N5O5 and a molecular weight of 383.26 g/mol. Its IUPAC name is (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
PubChem CID1231868
Molecular FormulaC12H13F4N5O5
Molecular Weight383.26 g/mol
Exact Mass383.09
IUPAC Name(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one
SMILESCOc1nn([C@@H](C)C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H13F4N5O5/c1-5(19-4-7(21(24)25)9(18-19)26-2)10(22)20-12(23,11(15)16)3-6(17-20)8(13)14/h4-5,8,11,23H,3H2,1-2H3/t5-,12+/m0/s1
InChIKeyMQSXNVTUFYFYEL-IXIIUGLYSA-N
XLogP1.17
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one (CID 1231868) is (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one is COc1nn([C@@H](C)C(=O)N2N=C(C(F)F)C[C@@]2(O)C(F)F)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is MQSXNVTUFYFYEL-IXIIUGLYSA-N. The full InChI is InChI=1S/C12H13F4N5O5/c1-5(19-4-7(21(24)25)9(18-19)26-2)10(22)20-12(23,11(15)16)3-6(17-20)8(13)14/h4-5,8,11,23H,3H2,1-2H3/t5-,12+/m0/s1.
What are the key properties of (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one?
(2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 383.26 g/mol, XLogP of 1.17, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 1231868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).