5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

C23H20BrClFN7O3 — CID 164718549

IUPAC5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
SMILESC[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-n1nc(Cl)cc1Cc1cn(CC2CC2)nn1
InChIInChI=1S/C23H20BrClFN7O3/c1-13(36-21-6-15(24)10-27-23(21)33(34)35)19-7-16(26)4-5-20(19)32-18(9-22(25)29-32)8-17-12-31(30-28-17)11-14-2-3-14/h4-7,9-10,12-14H,2-3,8,11H2,1H3/t13-/m1/s1
InChIKeyQYTCBHNCVOSMJN-CYBMUJFWSA-N
MW576.81 g/mol
LogP5.46
Rot. Bonds9

About 5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 164718549) has the molecular formula C23H20BrClFN7O3 and a molecular weight of 576.81 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

Compound Name5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
PubChem CID164718549
Molecular FormulaC23H20BrClFN7O3
Molecular Weight576.81 g/mol
Exact Mass575.05
IUPAC Name5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
SMILESC[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-n1nc(Cl)cc1Cc1cn(CC2CC2)nn1
InChIInChI=1S/C23H20BrClFN7O3/c1-13(36-21-6-15(24)10-27-23(21)33(34)35)19-7-16(26)4-5-20(19)32-18(9-22(25)29-32)8-17-12-31(30-28-17)11-14-2-3-14/h4-7,9-10,12-14H,2-3,8,11H2,1H3/t13-/m1/s1
InChIKeyQYTCBHNCVOSMJN-CYBMUJFWSA-N
XLogP5.46
TPSA113.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.81
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The IUPAC name of 5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 164718549) is 5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.
What is the SMILES notation for 5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The canonical SMILES for 5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is C[C@@H](Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-n1nc(Cl)cc1Cc1cn(CC2CC2)nn1.
What is the InChIKey of 5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
The InChIKey is QYTCBHNCVOSMJN-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20BrClFN7O3/c1-13(36-21-6-15(24)10-27-23(21)33(34)35)19-7-16(26)4-5-20(19)32-18(9-22(25)29-32)8-17-12-31(30-28-17)11-14-2-3-14/h4-7,9-10,12-14H,2-3,8,11H2,1H3/t13-/m1/s1.
What are the key properties of 5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?
5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 576.81 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(1R)-1-[2-[3-chloro-5-[[1-(cyclopropylmethyl)triazol-4-yl]methyl]pyrazol-1-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 164718549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).