[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone

C16H12ClF4N5O5 — CID 29095016

IUPAC[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1)N1N=C(C(F)F)C[C@@]1(O)C(F)F
InChIInChI=1S/C16H12ClF4N5O5/c17-9-5-8(26(29)30)1-2-12(9)31-7-24-4-3-10(22-24)14(27)25-16(28,15(20)21)6-11(23-25)13(18)19/h1-5,13,15,28H,6-7H2/t16-/m1/s1
InChIKeySQRFOMGZPVSCNP-MRXNPFEDSA-N
MW465.75 g/mol
LogP2.90
Rot. Bonds7

About [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone

[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone (PubChem CID 29095016) has the molecular formula C16H12ClF4N5O5 and a molecular weight of 465.75 g/mol. Its IUPAC name is [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone
PubChem CID29095016
Molecular FormulaC16H12ClF4N5O5
Molecular Weight465.75 g/mol
Exact Mass465.05
IUPAC Name[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone
SMILESO=C(c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1)N1N=C(C(F)F)C[C@@]1(O)C(F)F
InChIInChI=1S/C16H12ClF4N5O5/c17-9-5-8(26(29)30)1-2-12(9)31-7-24-4-3-10(22-24)14(27)25-16(28,15(20)21)6-11(23-25)13(18)19/h1-5,13,15,28H,6-7H2/t16-/m1/s1
InChIKeySQRFOMGZPVSCNP-MRXNPFEDSA-N
XLogP2.90
TPSA123.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.75
LogP ≤ 52.90
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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Related Compounds

1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19276837
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone
CID 4863018
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrazole-3-carboxamide
CID 19276739
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276880
1-[3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-2-(4-nitrophenyl)ethanone
CID 5155659
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276876
ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19272653
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19274647
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276862

Frequently Asked Questions

What is the IUPAC name of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone?
The IUPAC name of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone (CID 29095016) is [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone.
What is the SMILES notation for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone?
The canonical SMILES for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone is O=C(c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1)N1N=C(C(F)F)C[C@@]1(O)C(F)F.
What is the InChIKey of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone?
The InChIKey is SQRFOMGZPVSCNP-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H12ClF4N5O5/c17-9-5-8(26(29)30)1-2-12(9)31-7-24-4-3-10(22-24)14(27)25-16(28,15(20)21)6-11(23-25)13(18)19/h1-5,13,15,28H,6-7H2/t16-/m1/s1.
What are the key properties of [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone?
[(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone has a molecular weight of 465.75 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazol-3-yl]methanone is sourced from PubChem (CID 29095016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).